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[4-(1H-indol-3-yl)-1-piperidyl]-phenyl-methanone
[4-(1H-indol-3-yl)-1-piperidyl]-phenyl-methanone ID: AN-40133
CAS:56361-85-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(N1CCC(CC1)c1c2c([nH]c1)cccc2)c1ccccc1	91819
FORMULA: C20H20N2O
MASS: 304.3856
EXACT MASS: 304.1575633
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7321     0.0000 
   N   3    6.1827     4.5573     0.0000 
   C   4    3.6056     2.0000     2.5788     0.0000 
   C   5    3.0000     1.7320     3.3236     1.0000     0.0000 
   C   6    3.4641     1.7320     3.0518     1.0000     1.7320     0.0000 
   C   7    2.0000     1.0000     4.2551     1.7320     1.0000     1.9999 
   C   8    2.6458     1.0000     4.0464     1.7320     2.0000     1.0000 
   C   9    4.5826     2.9999     1.6095     1.0000     1.7320     1.7320 
   C  10    5.0841     3.6729     1.6117     1.7764     2.0846     2.6708 
   C  11    5.3512     3.6729     0.9940     1.7764     2.6708     2.0845 
   C  12    6.0457     4.5610     0.9941     2.5819     3.0569     3.3251 
   C  13    1.0000     1.0001     5.5524     3.0000     2.6458     2.6458 
   C  14    4.9630     3.8193     2.5576     2.2533     2.0895     3.2470 
   C  15    6.7850     5.4048     1.8228     3.4783     3.7901     4.2883 
   C  16    1.7320     1.7320     6.0409     3.6056     3.4641     3.0000 
   C  17    5.8410     4.7955     2.9792     3.2418     3.0636     4.2280 
   C  18    6.6947     5.5054     2.6956     3.7443     3.7928     4.6690 
   C  19    2.6458     2.0000     5.6654     3.4642     3.6056     2.6458 
   C  20    2.0000     2.6458     7.0394     4.5826     4.3589     4.0000 
   C  21    3.4641     3.0000     6.3844     4.3589     4.5826     3.4642 
   C  22    3.0000     3.4641     7.6299     5.2915     5.1961     4.5826 
   C  23    3.6055     3.6055     7.3362     5.1961     5.2915     4.3589 
   H  24    4.0602     2.3716     2.2201     0.6200     1.6200     0.8743 
   H  25    4.0761     2.3450     2.5146     1.0812     2.0295     0.6199 
   H  26    3.7220     2.0294     3.2860     1.5967     2.3450     0.6200 
   H  27    2.9561     2.0295     3.7082     1.5967     0.6200     2.3450 
   H  28    3.5889     2.3451     2.9119     1.0812     0.6200     2.0295 
   H  29    1.4332     1.0813     4.8750     2.3451     1.5968     2.5068 
   H  30    2.1944     1.5968     4.3921     2.0296     1.0813     2.5069 
   H  31    3.1512     1.5967     4.0419     2.0295     2.5068     1.0812 
   H  32    2.4060     1.0812     4.6485     2.3451     2.5068     1.5968 
   H  33    5.3880     3.6664     1.4478     1.9694     2.9469     1.9634 
   H  34    6.7560     5.1041     0.6200     3.1515     3.9322     3.5301 
   H  35    4.4295     3.4173     3.0271     2.1272     1.7003     3.1201 
   H  36    7.3686     5.9473     1.9872     3.9874     4.3690     4.7377 
   H  37    5.9149     5.0300     3.5979     3.6503     3.3201     4.6492 
   H  38    7.2336     6.0948     3.2152     4.3603     4.3728     5.2887 
   H  39    2.8292     1.7732     5.0621     2.9436     3.2070     2.0700 
   H  40    1.7732     2.8292     7.3418     4.8213     4.4726     4.3434 
   H  41    4.0130     3.3532     6.2975     4.4726     4.8212     3.5191 
   H  42    3.3532     4.0130     8.2424     5.8808     5.7414     5.1927 
   H  43    4.2100     4.2100     7.7985     5.7415     5.8808     4.8708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6457     2.6457     0.0000 
   C  10    3.0843     3.5072     0.9942     0.0000 
   C  11    3.5072     3.0842     0.9941     1.6095     0.0000 
   C  12    4.0513     4.2573     1.6118     1.0000     1.6095     0.0000 
   C  13    1.7320     1.7321     4.0000     4.6538     4.6538     5.5562 
   C  14    3.0201     3.9113     1.8228     1.0000     2.5962     1.7320 
   C  15    4.7876     5.1910     2.5577     1.7320     2.5962     1.0000 
   C  16    2.6457     2.0000     4.5825     5.3512     5.0840     6.1856 
   C  17    3.9534     4.9112     2.6956     1.7320     3.3000     2.0000 
   C  18    4.7465     5.4721     2.9792     2.0000     3.3000     1.7320 
   C  19    3.0000     1.7321     4.3589     5.2389     4.6765     5.9652 
   C  20    3.4641     3.0000     5.5677     6.3089     6.0840     7.1645 
   C  21    4.0000     2.6458     5.1961     6.1175     5.3907     6.7804 
   C  22    4.3589     3.6056     6.2450     7.0555     6.6486     7.8562 
   C  23    4.5825     3.4641     6.0827     6.9706     6.3424     7.6838 
   H  24    2.2901     1.8397     0.8742     1.8500     1.3015     2.4515 
   H  25    2.5067     1.5967     1.4156     2.4080     1.5258     2.9124 
   H  26    2.5067     1.0812     2.1828     3.1633     2.2920     3.7087 
   H  27    1.0812     2.5068     2.1828     2.2920     3.1633     3.2919 
   H  28    1.5968     2.5068     1.4156     1.5257     2.4080     2.5202 
   H  29    0.6200     2.0295     3.2657     3.6765     4.1215     4.6536 
   H  30    0.6201     2.3452     2.8114     3.0509     3.7499     4.0476 
   H  31    2.3450     0.6200     2.8113     3.7498     3.0508     4.3933 
   H  32    2.0295     0.6200     3.2656     4.1215     3.6764     4.8771 
   H  33    3.6696     2.9388     1.4479     2.2073     0.6200     2.2073 
   H  34    4.8500     4.5301     2.2072     2.2101     1.4478     1.4479 
   H  35    2.5431     3.6485     1.9872     1.4158     2.8922     2.2901 
   H  36    5.3688     5.6729     3.0272     2.2901     2.8922     1.4158 
   H  37    4.1244     5.2538     3.2152     2.2900     3.8842     2.6199 
   H  38    5.3093     6.0858     3.5979     2.6199     3.8842     2.2900 
   H  39    2.7431     1.2347     3.7980     4.7060     4.0707     5.3950 
   H  40    3.5191     3.3533     5.8193     6.4934     6.4113     7.3902 
   H  41    4.3432     2.8292     5.2329     6.1894     5.3120     6.7776 
   H  42    4.8707     4.2100     6.8428     7.6373     7.2630     8.4526 
   H  43    5.1927     4.0131     6.6018     7.5101     6.8051     8.1919 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.7267     0.0000 
   C  15    6.3851     2.0000     0.0000 
   C  16    1.0000     5.5505     7.0753     0.0000 
   C  17    5.6780     1.0000     1.7320     6.5274     0.0000 
   C  18    6.4385     1.7320     1.0000     7.2273     1.0000     0.0000 
   C  19    1.7321     5.6142     6.9134     1.0000     6.6130     7.2020 
   C  20    1.7320     6.4469     8.0385     1.0000     7.4061     8.1473 
   C  21    2.6458     6.5564     7.7515     1.7321     7.5563     8.1024 
   C  22    2.6457     7.2821     8.7697     1.7320     8.2594     8.9530 
   C  23    3.0000     7.3307     8.6395     2.0000     8.3271     8.9326 
   H  24    3.3533     2.5540     3.4202     3.8242     3.4944     3.8468 
   H  25    3.2657     3.1407     3.9027     3.5889     4.0759     4.3928 
   H  26    2.8113     3.8167     4.6972     2.9561     4.7829     5.1599 
   H  27    2.8113     2.0086     3.8989     3.7220     2.8981     3.7393 
   H  28    3.2657     1.4744     3.1970     4.0761     2.4583     3.1728 
   H  29    1.4156     3.5312     5.3618     2.4059     4.4229     5.2632 
   H  30    2.1829     2.7867     4.6814     3.1512     3.6467     4.5137 
   H  31    2.1829     4.2776     5.3645     2.1944     5.2702     5.7459 
   H  32    1.4157     4.4899     5.8102     1.4332     5.4892     6.0771 
   H  33    4.6071     3.1774     3.1774     4.9195     3.9140     3.9140 
   H  34    6.0921     3.1226     2.0432     6.5302     3.4394     3.0069 
   H  35    4.2725     0.6200     2.6200     5.1443     1.4158     2.2901 
   H  36    6.9359     2.6200     0.6200     7.5930     2.2901     1.4158 
   H  37    5.8556     1.4157     2.2900     6.7512     0.6200     1.4158 
   H  38    7.0153     2.2900     1.4157     7.8213     1.4158     0.6200 
   H  39    1.8397     5.1455     6.3557     1.4158     6.1453     6.6876 
   H  40    1.8397     6.5381     8.2248     1.4158     7.4685     8.2601 
   H  41    3.1408     6.7119     7.7656     2.2901     7.7083     8.1881 
   H  42    3.1407     7.8308     9.3572     2.2900     8.7996     9.5158 
   H  43    3.6200     7.9040     9.1590     2.6200     8.9024     9.4847 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     2.0000     0.0000 
   C  22    2.0000     1.0000     1.7320     0.0000 
   C  23    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  24    3.5192     4.8213     4.3318     5.4428     5.2330     0.0000 
   H  25    3.1512     4.5875     3.8917     5.1245     4.8281     0.5870 
   H  26    2.4060     3.9399     3.1022     4.3997     4.0506     1.3134 
   H  27    4.0024     4.5429     4.9969     5.4395     5.6349     2.2128 
   H  28    4.1713     4.9780     5.1332     5.8077     5.8749     1.6310 
   H  29    2.9561     3.1021     3.9399     4.0507     4.3997     2.8867 
   H  30    3.5889     3.8917     4.5876     4.8281     5.1245     2.6368 
   H  31    1.6279     3.1671     2.3875     3.6167     3.3038     1.9445 
   H  32    1.1267     2.4267     2.0783     2.9898     2.8555     2.4531 
   H  33    4.4041     5.9147     5.0371     6.4000     6.0128     1.3796 
   H  34    6.0920     7.5301     6.7559     8.0767     7.7267     2.7400 
   H  35    5.3008     6.0034     6.2697     6.8739     6.9917     2.5579 
   H  36    7.3800     8.5667     8.1860     9.2701     9.0965     3.8635 
   H  37    6.9196     7.5872     7.8849     8.4768     8.6115     3.9695 
   H  38    7.8143     8.7316     8.7191     9.5498     9.5440     4.4664 
   H  39    0.6200     2.2900     1.4157     2.6199     2.2900     2.9436 
   H  40    2.2901     0.6200     2.6201     1.4158     2.2901     5.1243 
   H  41    1.4157     2.6200     0.6200     2.2901     1.4158     4.3589 
   H  42    2.6199     1.4157     2.2900     0.6200     1.4157     6.0492 
   H  43    2.2900     2.2900     1.4158     1.4157     0.6200     5.7415 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    2.6462     2.9531     0.0000 
   H  28    2.1562     2.6463     0.7970     0.0000 
   H  29    3.0557     2.9498     1.5279     2.1652     0.0000 
   H  30    2.9499     3.0557     0.7847     1.5279     0.7971     0.0000 
   H  31    1.5278     0.7846     3.0556     2.9499     2.6463     2.9532 
   H  32    2.1652     1.5278     2.9499     3.0557     2.1562     2.6464 
   H  33    1.3461     2.0004     3.4979     2.7971     4.2636     3.9986 
   H  34    2.9552     3.6887     4.3269     3.5310     5.4700     5.0047 
   H  35    3.1344     3.7239     1.4824     1.1418     3.0079     2.2369 
   H  36    4.3035     5.1002     4.5041     3.7868     5.9514     5.2846 
   H  37    4.5561     5.2276     3.0443     2.7517     4.5318     3.7371 
   H  38    5.0105     5.7793     4.2793     3.7536     5.8071     5.0426 
   H  39    2.5480     1.7907     3.6656     3.7366     2.8258     3.3573 
   H  40    4.9496     4.3562     4.5739     5.0910     3.0690     3.8654 
   H  41    3.8653     3.0690     5.2853     5.3348     4.3561     4.9496 
   H  42    5.7399     5.0188     5.9513     6.3574     4.5177     5.3074 
   H  43    5.3074     4.5178     6.2391     6.4566     5.0188     5.7400 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    2.7846     3.4880     0.0000 
   H  34    4.4644     5.1171     1.7220     0.0000 
   H  35    4.0833     4.1914     3.4235     3.6199     0.0000 
   H  36    5.8010     6.2928     3.4235     2.0176     3.2400     0.0000 
   H  37    5.6592     5.8071     4.4924     4.0584     1.6199     2.8059 
   H  38    6.3651     6.6887     4.4924     3.4575     2.8059     1.6199 
   H  39    1.0203     0.7184     3.7862     5.4791     4.8771     6.8069 
   H  40    3.6052     2.8284     6.2919     7.8585     6.0541     8.7744 
   H  41    2.4458     2.3360     4.9006     6.6210     6.4766     8.1644 
   H  42    4.2354     3.5973     7.0191     8.6933     7.4035     9.8648 
   H  43    3.7988     3.4161     6.4408     8.1618     7.5802     9.5995 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.6200     0.0000 
   H  39    6.4864     7.3039     0.0000 
   H  40    7.6002     8.8279     2.8059     0.0000 
   H  41    8.0760     8.8078     1.6199     3.2400     0.0000 
   H  42    8.9951    10.1076     3.2399     1.6200     2.8059     0.0000 
   H  43    9.2001    10.0989     2.8059     2.8059     1.6201     1.6199 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   O   1   -0.2699841381
   N   2   -0.2974895031
   N   3   -0.3603581866
   C   4   -0.0110306214
   C   5   -0.0301863716
   C   6   -0.0301863716
   C   7    0.0155216106
   C   8    0.0155216106
   C   9   -0.0191747155
   C  10    0.0030877727
   C  11    0.0061752986
   C  12    0.0467390415
   C  13    0.2466131965
   C  14   -0.0523173246
   C  15   -0.0377907002
   C  16    0.0369005219
   C  17   -0.0610663151
   C  18   -0.0597838299
   C  19   -0.0496282483
   C  20   -0.0496282483
   C  21   -0.0610437839
   C  22   -0.0610437839
   C  23   -0.0617190920
   H  24    0.0350422397
   H  25    0.0286182329
   H  26    0.0286182329
   H  27    0.0286182329
   H  28    0.0286182329
   H  29    0.0464682084
   H  30    0.0464682084
   H  31    0.0464682084
   H  32    0.0464682084
   H  33    0.0809828193
   H  34    0.1653429745
   H  35    0.0624171575
   H  36    0.0638210586
   H  37    0.0617775405
   H  38    0.0618219610
   H  39    0.0625032236
   H  40    0.0625032236
   H  41    0.0617778095
   H  42    0.0617778095
   H  43    0.0617585991


BOND ANGLES
   7    2    8   C3  Nam   C3    119.999
   7    2   13   C3  Nam   C2    119.994
   8    2   13   C3  Nam   C2    120.007
  11    3   12  Car  Nar  Car    108.103
  11    3   34  Car  Nar   HC    125.950
  12    3   34  Car  Nar   HC    125.947
   5    4    6   C3   C3   C3    119.999
   5    4    9   C3   C3  Car    120.005
   5    4   24   C3   C3   HC    179.974
   6    4    9   C3   C3  Car    119.996
   6    4   24   C3   C3   HC     59.999
   9    4   24  Car   C3   HC     59.997
   4    5    7   C3   C3   C3    119.999
   4    5   27   C3   C3   HC    159.998
   4    5   28   C3   C3   HC     80.002
   7    5   27   C3   C3   HC     80.003
   7    5   28   C3   C3   HC    159.999
  27    5   28   HC   C3   HC     79.996
   4    6    8   C3   C3   C3    120.001
   4    6   25   C3   C3   HC     80.004
   4    6   26   C3   C3   HC    160.005
   8    6   25   C3   C3   HC    159.994
   8    6   26   C3   C3   HC     79.993
  25    6   26   HC   C3   HC     80.001
   2    7    5  Nam   C3   C3    120.001
   2    7   29  Nam   C3   HC     80.004
   2    7   30  Nam   C3   HC    159.997
   5    7   29   C3   C3   HC    159.995
   5    7   30   C3   C3   HC     80.001
  29    7   30   HC   C3   HC     79.993
   2    8    6  Nam   C3   C3    119.999
   2    8   31  Nam   C3   HC    159.998
   2    8   32  Nam   C3   HC     80.002
   6    8   31   C3   C3   HC     80.003
   6    8   32   C3   C3   HC    159.999
  31    8   32   HC   C3   HC     79.996
   4    9   10   C3  Car  Car    125.950
   4    9   11   C3  Car  Car    125.956
  10    9   11  Car  Car  Car    108.094
   9   10   12  Car  Car  Car    107.854
   9   10   14  Car  Car  Car    132.146
  12   10   14  Car  Car  Car    120.001
   3   11    9  Nar  Car  Car    108.101
   3   11   33  Nar  Car   HC    125.951
   9   11   33  Car  Car   HC    125.948
   3   12   10  Nar  Car  Car    107.848
   3   12   15  Nar  Car  Car    132.151
  10   12   15  Car  Car  Car    120.001
   1   13    2   O2   C2  Nam    120.007
   1   13   16   O2   C2  Car    119.999
   2   13   16  Nam   C2  Car    119.994
  10   14   17  Car  Car  Car    119.999
  10   14   35  Car  Car   HC    120.001
  17   14   35  Car  Car   HC    120.001
  12   15   18  Car  Car  Car    119.999
  12   15   36  Car  Car   HC    120.001
  18   15   36  Car  Car   HC    120.001
  13   16   19   C2  Car  Car    120.003
  13   16   20   C2  Car  Car    120.001
  19   16   20  Car  Car  Car    119.995
  14   17   18  Car  Car  Car    120.001
  14   17   37  Car  Car   HC    119.998
  18   17   37  Car  Car   HC    120.002
  15   18   17  Car  Car  Car    120.001
  15   18   38  Car  Car   HC    119.998
  17   18   38  Car  Car   HC    120.002
  16   19   21  Car  Car  Car    120.003
  16   19   39  Car  Car   HC    119.998
  21   19   39  Car  Car   HC    119.999
  16   20   22  Car  Car  Car    120.001
  16   20   40  Car  Car   HC    119.997
  22   20   40  Car  Car   HC    120.001
  19   21   23  Car  Car  Car    119.996
  19   21   41  Car  Car   HC    119.995
  23   21   41  Car  Car   HC    120.009
  20   22   23  Car  Car  Car    119.999
  20   22   42  Car  Car   HC    119.999
  23   22   42  Car  Car   HC    120.002
  21   23   22  Car  Car  Car    120.005
  21   23   43  Car  Car   HC    120.000
  22   23   43  Car  Car   HC    119.995


TORSION ANGLES
   8    2    7    5      0.026
   8    2    7   29    179.974
   8    2    7   30    179.974
  13    2    7    5    179.974
  13    2    7   29      0.026
  13    2    7   30      0.026
   7    2    8    6      0.026
   7    2    8   31    179.974
   7    2    8   32    179.974
  13    2    8    6    179.974
  13    2    8   31      0.026
  13    2    8   32      0.026
   7    2   13    1      0.026
   7    2   13   16    179.974
   8    2   13    1    179.974
   8    2   13   16      0.026
  12    3   11    9      0.026
  12    3   11   33    179.974
  34    3   11    9    179.974
  34    3   11   33      0.026
  11    3   12   10      0.026
  11    3   12   15    179.974
  34    3   12   10    179.974
  34    3   12   15      0.026
   6    4    5    7      0.026
   6    4    5   27    179.974
   6    4    5   28    179.974
   9    4    5    7    179.974
   9    4    5   27      0.026
   9    4    5   28      0.026
  24    4    5    7      0.026
  24    4    5   27    179.974
  24    4    5   28    179.974
   5    4    6    8      0.026
   5    4    6   25    179.974
   5    4    6   26    179.974
   9    4    6    8    179.974
   9    4    6   25      0.026
   9    4    6   26      0.026
  24    4    6    8    179.974
  24    4    6   25      0.026
  24    4    6   26      0.026
   5    4    9   10      0.026
   5    4    9   11    179.974
   6    4    9   10    179.974
   6    4    9   11      0.026
  24    4    9   10    179.974
  24    4    9   11      0.026
   4    5    7    2      0.026
   4    5    7   29    179.974
   4    5    7   30    179.974
  27    5    7    2    179.974
  27    5    7   29      0.026
  27    5    7   30      0.026
  28    5    7    2    179.974
  28    5    7   29      0.026
  28    5    7   30      0.026
   4    6    8    2      0.026
   4    6    8   31    179.974
   4    6    8   32    179.974
  25    6    8    2    179.974
  25    6    8   31      0.026
  25    6    8   32      0.026
  26    6    8    2    179.974
  26    6    8   31      0.026
  26    6    8   32      0.026
   4    9   10   12    179.974
   4    9   10   14      0.026
  11    9   10   12      0.026
  11    9   10   14    179.974
   4    9   11    3    179.974
   4    9   11   33      0.026
  10    9   11    3      0.026
  10    9   11   33    179.974
   9   10   12    3      0.026
   9   10   12   15    179.974
  14   10   12    3    179.974
  14   10   12   15      0.026
   9   10   14   17    179.974
   9   10   14   35      0.026
  12   10   14   17      0.026
  12   10   14   35    179.974
   3   12   15   18    179.974
   3   12   15   36      0.026
  10   12   15   18      0.026
  10   12   15   36    179.974
   1   13   16   19    179.974
   1   13   16   20      0.026
   2   13   16   19      0.026
   2   13   16   20    179.974
  10   14   17   18      0.026
  10   14   17   37    179.974
  35   14   17   18    179.974
  35   14   17   37      0.026
  12   15   18   17      0.026
  12   15   18   38    179.974
  36   15   18   17    179.974
  36   15   18   38      0.026
  13   16   19   21    179.974
  13   16   19   39      0.026
  20   16   19   21      0.026
  20   16   19   39    179.974
  13   16   20   22    179.974
  13   16   20   40      0.026
  19   16   20   22      0.026
  19   16   20   40    179.974
  14   17   18   15      0.026
  14   17   18   38    179.974
  37   17   18   15    179.974
  37   17   18   38      0.026
  16   19   21   23      0.026
  16   19   21   41    179.974
  39   19   21   23    179.974
  39   19   21   41      0.026
  16   20   22   23      0.026
  16   20   22   42    179.974
  40   20   22   23    179.974
  40   20   22   42      0.026
  19   21   23   22      0.026
  19   21   23   43    179.974
  41   21   23   22    179.974
  41   21   23   43      0.026
  20   22   23   21      0.026
  20   22   23   43    179.974
  42   22   23   21    179.974
  42   22   23   43      0.026