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1-benzyl-4-phenyl-piperidine-4-carbonitrile
1-benzyl-4-phenyl-piperidine-4-carbonitrile ID: AN-40202
CAS:56243-25-5
Supplier:AN PharmaTech Co Ltd

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SMILES:N1(CCC(CC1)(c1ccccc1)C#N)Cc1ccccc1	191408
FORMULA: C19H20N2
MASS: 276.3755
EXACT MASS: 276.1626487
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    3.8637     0.0000 
   C   3    2.0000     2.0000     0.0000 
   C   4    1.7320     2.9093     1.0000     0.0000 
   C   5    1.7321     2.2360     1.0001     1.7321     0.0000 
   C   6    1.0000     3.7320     1.7320     1.0000     2.0000     0.0000 
   C   7    1.0001     3.2348     1.7321     2.0000     1.0000     1.7321 
   C   8    2.9093     1.7320     1.0000     1.4142     1.9319     2.3941 
   C   9    1.0000     4.8365     3.0000     2.6457     2.6458     1.7320 
   C  10    2.9093     1.0000     1.0000     1.9318     1.4142     2.7320 
   C  11    3.2348     2.6457     1.7320     1.5060     2.7321     2.4495 
   C  12    3.7320     1.0000     1.7320     2.3941     2.3941     3.3460 
   C  13    1.7321     5.2337     3.6056     3.4641     3.0000     2.6458 
   C  14    4.2341     3.0000     2.6457     2.5036     3.6327     3.4252 
   C  15    4.6251     1.7320     2.6457     3.1195     3.3858     4.1143 
   C  16    2.0000     4.7883     3.4641     3.6056     2.6457     3.0000 
   C  17    2.6458     6.2334     4.5826     4.3589     4.0000     3.4641 
   C  18    4.8365     2.6457     2.9999     3.1622     3.8982     4.1468 
   C  19    3.0000     5.4706     4.3589     4.5826     3.4641     4.0000 
   C  20    3.4641     6.7717     5.2915     5.1962     4.5826     4.3589 
   C  21    3.6056     6.4336     5.1962     5.2915     4.3589     4.5826 
   H  22    2.3451     1.6512     1.0813     2.0295     0.6200     2.5068 
   H  23    2.0295     2.3877     1.5968     2.3451     0.6199     2.5068 
   H  24    2.0295     3.4070     1.5968     0.6200     2.3452     1.0812 
   H  25    2.3451     2.6531     1.0813     0.6200     2.0296     1.5967 
   H  26    1.0813     4.3439     2.3451     1.5967     2.5069     0.6200 
   H  27    1.5967     3.9869     2.0296     1.0813     2.5069     0.6200 
   H  28    1.5967     3.1605     2.0296     2.5068     1.0812     2.3451 
   H  29    1.0813     3.8154     2.3451     2.5068     1.5967     2.0295 
   H  30    1.5967     5.4510     3.5889     3.1512     3.2657     2.1829 
   H  31    1.0813     4.8968     2.9561     2.4060     2.8114     1.4156 
   H  32    2.9496     3.1408     1.8397     1.2563     2.8016     2.0582 
   H  33    3.7832     0.3800     1.8396     2.6814     2.2455     3.5572 
   H  34    4.5598     3.6200     3.1407     2.8387     4.1394     3.6773 
   H  35    5.1385     1.8397     3.1408     3.6973     3.7853     4.6840 
   H  36    1.7733     4.1767     2.9436     3.2069     2.0699     2.7431 
   H  37    2.8292     6.5763     4.8212     4.4726     4.3433     3.5191 
   H  38    5.4447     3.1408     3.6200     3.7556     4.5138     4.7302 
   H  39    3.3533     5.3651     4.4726     4.8212     3.5191     4.3433 
   H  40    4.0131     7.3884     5.8809     5.7415     5.1927     4.8708 
   H  41    4.2100     6.8816     5.7415     5.8808     4.8707     5.1927 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.7321     0.0000 
   C   9    1.7321     3.8982     0.0000 
   C  10    2.3942     1.0000     3.8982     0.0000 
   C  11    3.3461     1.0000     4.1468     2.0000     0.0000 
   C  12    3.3460     1.0000     4.7320     1.0000     1.7320     0.0000 
   C  13    2.0000     4.5747     1.0001     4.3813     4.9659     5.3032 
   C  14    4.3198     1.7320     5.1373     2.6457     1.0000     2.0000 
   C  15    4.3197     1.7320     5.6203     2.0000     2.0000     1.0000 
   C  16    1.7320     4.4641     1.7321     4.0576     5.0391     5.0390 
   C  17    3.0000     5.5372     1.7321     5.3785     5.8645     6.2919 
   C  18    4.7320     2.0000     5.7955     2.6457     1.7320     1.7320 
   C  19    2.6457     5.3535     2.6458     4.8440     5.9880     5.8416 
   C  20    3.6055     6.2763     2.6458     5.9940     6.6975     6.9513 
   C  21    3.4641     6.1961     3.0000     5.7616     6.7519     6.7519 
   H  22    1.5967     1.7618     3.2657     0.9736     2.6945     1.9705 
   H  23    1.0812     2.4655     2.8113     1.7679     3.3214     2.7667 
   H  24    2.5069     1.7679     2.8113     2.4655     1.4739     2.7667 
   H  25    2.5069     0.9736     3.2657     1.7618     0.8898     1.9705 
   H  26    2.0296     3.0047     1.4156     3.3443     2.9786     3.9640 
   H  27    2.3452     2.4605     2.1828     3.0012     2.2585     3.4558 
   H  28    0.6199     3.0012     2.1828     2.4605     3.7364     3.4558 
   H  29    0.6200     3.3443     1.4156     3.0047     3.9167     3.9640 
   H  30    2.3451     4.4579     0.6200     4.5052     4.6313     5.3188 
   H  31    2.0296     3.7600     0.6200     3.9191     3.8622     4.6645 
   H  32    3.2414     1.4158     3.7892     2.3716     0.6201     2.2901 
   H  33    3.2414     1.4158     4.7724     0.8743     2.2901     0.6200 
   H  34    4.7538     2.2901     5.4089     3.2380     1.4158     2.6200 
   H  35    4.7538     2.2901     6.1379     2.3716     2.6200     1.4158 
   H  36    1.2346     3.9394     1.8397     3.4720     4.5807     4.4619 
   H  37    3.3533     5.7362     1.8397     5.6786     5.9634     6.5503 
   H  38    5.3521     2.6200     6.3964     3.2380     2.2901     2.2901 
   H  39    2.8291     5.4465     3.1408     4.8368     6.1591     5.8356 
   H  40    4.2100     6.8593     3.1408     6.6020     7.2467     7.5533 
   H  41    4.0130     6.7402     3.6200     6.2578     7.3280     7.2544 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.9656     0.0000 
   C  15    6.2491     1.7320     0.0000 
   C  16    1.0000     6.0266     6.0266     0.0000 
   C  17    1.0000     6.8595     7.2283     1.7320     0.0000 
   C  18    6.5410     1.0000     1.0000     6.4641     7.4820     0.0000 
   C  19    1.7320     6.9654     6.8399     1.0000     2.0000     7.3471 
   C  20    1.7320     7.6973     7.9191     2.0000     1.0000     8.2569 
   C  21    2.0000     7.7447     7.7447     1.7320     1.7320     8.1961 
   H  22    3.5889     3.4922     2.9695     3.1512     4.5875     3.6019 
   H  23    2.9560     4.1906     3.7661     2.4059     3.9399     4.3745 
   H  24    3.7220     2.3975     3.3512     4.0024     4.5429     3.2058 
   H  25    4.0761     1.8896     2.5810     4.1713     4.9780     2.5505 
   H  26    2.4060     3.9244     4.7162     2.9562     3.1022     4.6996 
   H  27    3.1512     3.1679     4.1082     3.5889     3.8917     3.9905 
   H  28    2.1942     4.6743     4.4531     1.6278     3.1670     4.9783 
   H  29    1.4332     4.9016     4.9395     1.1266     2.4267     5.3437 
   H  30    1.0813     5.6073     6.1873     2.0295     1.4156     6.3134 
   H  31    1.5968     4.8286     5.4915     2.3452     2.1829     5.5620 
   H  32    4.6715     1.4158     2.6200     4.8609     5.5209     2.2901 
   H  33    5.2378     2.6200     1.4158     4.8609     6.2369     2.2901 
   H  34    6.2870     0.6200     2.2901     6.4290     7.1408     1.4158 
   H  35    6.7185     2.2901     0.6201     6.4291     7.7077     1.4158 
   H  36    1.4158     5.5531     5.4555     0.6200     2.2901     5.9352 
   H  37    1.4158     6.9442     7.4543     2.2901     0.6201     7.6305 
   H  38    7.1544     1.4158     1.4158     7.0841     8.0904     0.6201 
   H  39    2.2900     7.1130     6.8348     1.4157     2.6199     7.4151 
   H  40    2.2901     8.2450     8.5157     2.6200     1.4158     8.8307 
   H  41    2.6199     8.3166     8.2518     2.2900     2.2900     8.7385 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     1.0000     0.0000 
   H  22    3.8917     5.1245     4.8281     0.0000 
   H  23    3.1021     4.3997     4.0506     0.7971     0.0000 
   H  24    4.9969     5.4395     5.6350     2.6463     2.9532     0.0000 
   H  25    5.1332     5.8078     5.8749     2.1562     2.6463     0.7971 
   H  26    3.9400     4.0507     4.3998     3.0557     2.9499     1.5278 
   H  27    4.5875     4.8281     5.1245     2.9499     3.0557     0.7847 
   H  28    2.3874     3.6166     3.3038     1.5279     0.7847     3.0557 
   H  29    2.0783     2.9898     2.8556     2.1652     1.5278     2.9499 
   H  30    2.8113     2.4059     2.9561     3.8856     3.4207     3.2325 
   H  31    3.2657     3.1512     3.5889     3.4209     3.0946     2.4433 
   H  32    5.8389     6.3988     6.5384     2.8986     3.4175     0.9943 
   H  33    5.5935     6.8232     6.5384     1.7118     2.4916     3.1416 
   H  34    7.3893     8.0163     8.1281     4.0493     4.7177     2.6041 
   H  35    7.1970     8.3590     8.1281     3.3053     4.0970     3.9577 
   H  36    1.4158     2.6200     2.2901     2.5480     1.7906     3.6656 
   H  37    2.6200     1.4158     2.2901     4.9496     4.3562     4.5738 
   H  38    7.9658     8.8727     8.8162     4.2022     4.9809     3.7575 
   H  39    0.6200     2.2900     1.4158     3.8653     3.0690     5.2854 
   H  40    2.2901     0.6200     1.4158     5.7400     5.0188     5.9514 
   H  41    1.4158     1.4157     0.6200     5.3074     4.5177     6.2391 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.1652     0.0000 
   H  27    1.5279     0.7970     0.0000 
   H  28    2.9499     2.6463     2.9532     0.0000 
   H  29    3.0557     2.1562     2.6463     0.7970     0.0000 
   H  30    3.7661     1.7321     2.5291     2.7656     1.9785     0.0000 
   H  31    3.0115     0.9351     1.7320     2.5703     1.8728     0.7970 
   H  32    0.7723     2.5202     1.7534     3.7101     3.7626     4.2254 
   H  33    2.3673     4.1755     3.7627     3.2397     3.8420     5.3793 
   H  34    2.2579     4.1144     3.3270     5.1521     5.3129     5.8347 
   H  35    3.1790     5.2926     4.7067     4.8244     5.3695     6.7176 
   H  36    3.7365     2.8259     3.3572     1.0201     0.7184     2.2860 
   H  37    5.0909     3.0690     3.8653     3.6051     2.8284     1.3414 
   H  38    3.1389     5.2687     4.5397     5.5946     5.9636     6.9051 
   H  39    5.3348     4.3562     4.9496     2.4457     2.3361     3.3699 
   H  40    6.3574     4.5178     5.3074     4.2353     3.5973     2.8161 
   H  41    6.4566     5.0189     5.7399     3.7987     3.4161     3.5650 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.4374     0.0000 
   H  33    4.7853     2.8059     0.0000 
   H  34    5.0421     1.6200     3.2400     0.0000 
   H  35    6.0421     3.2401     1.6200     2.8059     0.0000 
   H  36    2.3981     4.4593     4.2597     5.9874     5.8404     0.0000 
   H  37    2.1355     5.5664     6.5485     7.1760     7.9619     2.8059 
   H  38    6.1456     2.8060     2.8059     1.6200     1.6200     6.5545 
   H  39    3.7574     6.0693     5.5273     7.5727     7.1457     1.6199 
   H  40    3.5956     6.9237     7.4356     8.5436     8.9635     3.2400 
   H  41    4.2079     7.1318     7.0088     8.7131     8.6127     2.8059 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    8.2279     0.0000 
   H  39    3.2400     8.0286     0.0000 
   H  40    1.6200     9.4444     2.8059     0.0000 
   H  41    2.8059     9.3582     1.6200     1.6199     0.0000 



ATOMIC CHARGES
   N   1   -0.2980368859
   N   2   -0.1956372266
   C   3    0.0844649946
   C   4   -0.0175402097
   C   5   -0.0175402097
   C   6    0.0009566650
   C   7    0.0009566650
   C   8   -0.0274214045
   C   9    0.0240378511
   C  10    0.0740192216
   C  11   -0.0570679651
   C  12   -0.0570679651
   C  13   -0.0333623282
   C  14   -0.0614543135
   C  15   -0.0614543135
   C  16   -0.0573431706
   C  17   -0.0573431706
   C  18   -0.0617405424
   C  19   -0.0614605279
   C  20   -0.0614605279
   C  21   -0.0617406695
   H  22    0.0295921631
   H  23    0.0295921631
   H  24    0.0295921631
   H  25    0.0295921631
   H  26    0.0427159370
   H  27    0.0427159370
   H  28    0.0427159370
   H  29    0.0427159370
   H  30    0.0475633009
   H  31    0.0475633009
   H  32    0.0620762052
   H  33    0.0620762052
   H  34    0.0617670217
   H  35    0.0617670217
   H  36    0.0620699700
   H  37    0.0620699700
   H  38    0.0617583600
   H  39    0.0617669589
   H  40    0.0617669589
   H  41    0.0617583596


BOND ANGLES
   6    1    7   C3   N3   C3    120.001
   6    1    9   C3   N3   C3    120.001
   7    1    9   C3   N3   C3    119.998
   4    3    5   C3   C3   C3    120.001
   4    3    8   C3   C3  Car     90.000
   4    3   10   C3   C3   C1    150.001
   5    3    8   C3   C3  Car    149.999
   5    3   10   C3   C3   C1     89.997
   8    3   10  Car   C3   C1     60.001
   3    4    6   C3   C3   C3    120.001
   3    4   24   C3   C3   HC    160.002
   3    4   25   C3   C3   HC     80.004
   6    4   24   C3   C3   HC     79.997
   6    4   25   C3   C3   HC    159.996
  24    4   25   HC   C3   HC     79.999
   3    5    7   C3   C3   C3    119.998
   3    5   22   C3   C3   HC     79.998
   3    5   23   C3   C3   HC    160.007
   7    5   22   C3   C3   HC    160.004
   7    5   23   C3   C3   HC     79.995
  22    5   23   HC   C3   HC     80.009
   1    6    4   N3   C3   C3    120.001
   1    6   26   N3   C3   HC     80.004
   1    6   27   N3   C3   HC    159.993
   4    6   26   C3   C3   HC    159.996
   4    6   27   C3   C3   HC     80.006
  26    6   27   HC   C3   HC     79.990
   1    7    5   N3   C3   C3    119.998
   1    7   28   N3   C3   HC    159.998
   1    7   29   N3   C3   HC     79.998
   5    7   28   C3   C3   HC     80.004
   5    7   29   C3   C3   HC    160.004
  28    7   29   HC   C3   HC     80.000
   3    8   11   C3  Car  Car    120.001
   3    8   12   C3  Car  Car    119.999
  11    8   12  Car  Car  Car    120.001
   1    9   13   N3   C3  Car    119.998
   1    9   30   N3   C3   HC    160.004
   1    9   31   N3   C3   HC     80.006
  13    9   30  Car   C3   HC     79.998
  13    9   31  Car   C3   HC    159.996
  30    9   31   HC   C3   HC     79.998
   2   10    3   N1   C1   C3    179.974
   8   11   14  Car  Car  Car    120.001
   8   11   32  Car  Car   HC    119.997
  14   11   32  Car  Car   HC    120.002
   8   12   15  Car  Car  Car    119.999
   8   12   33  Car  Car   HC    120.001
  15   12   33  Car  Car   HC    120.001
   9   13   16   C3  Car  Car    120.001
   9   13   17   C3  Car  Car    119.998
  16   13   17  Car  Car  Car    120.001
  11   14   18  Car  Car  Car    119.999
  11   14   34  Car  Car   HC    120.001
  18   14   34  Car  Car   HC    120.001
  12   15   18  Car  Car  Car    120.001
  12   15   35  Car  Car   HC    120.002
  18   15   35  Car  Car   HC    119.997
  13   16   19  Car  Car  Car    119.999
  13   16   36  Car  Car   HC    120.001
  19   16   36  Car  Car   HC    120.001
  13   17   20  Car  Car  Car    120.001
  13   17   37  Car  Car   HC    119.997
  20   17   37  Car  Car   HC    120.002
  14   18   15  Car  Car  Car    120.001
  14   18   38  Car  Car   HC    120.002
  15   18   38  Car  Car   HC    119.997
  16   19   21  Car  Car  Car    120.001
  16   19   39  Car  Car   HC    119.998
  21   19   39  Car  Car   HC    120.002
  17   20   21  Car  Car  Car    119.999
  17   20   40  Car  Car   HC    120.001
  21   20   40  Car  Car   HC    120.001
  19   21   20  Car  Car  Car    120.001
  19   21   41  Car  Car   HC    120.002
  20   21   41  Car  Car   HC    119.998


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