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1-benzyl-4-(4-chlorophenyl)piperidin-4-ol
1-benzyl-4-(4-chlorophenyl)piperidin-4-ol ID: AN-40179
CAS:56108-25-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1ccc(C2(O)CCN(CC2)Cc2ccccc2)cc1	15907328
FORMULA: C18H20ClNO
MASS: 301.8105
EXACT MASS: 301.1233419
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.6055     0.0000 
   N   3    5.8185     2.9093     0.0000 
   C   4    4.0000     1.0001     1.9999     0.0000 
   C   5    4.1231     1.9319     1.7320     1.0000     0.0000 
   C   6    4.8917     1.4143     1.7320     1.0001     1.7321     0.0000 
   C   7    5.0920     2.7321     0.9999     1.7320     1.0000     2.0000 
   C   8    5.7321     2.3943     1.0000     1.7321     2.0000     1.0000 
   C   9    2.9999     1.0000     2.9093     1.0001     1.4143     1.9320 
   C  10    6.7663     3.8982     1.0000     2.9999     2.6456     2.6457 
   C  11    2.6457     2.0000     3.2348     1.7321     1.5060     2.7322 
   C  12    2.6457     1.0000     3.7320     1.7321     2.3942     2.3942 
   C  13    7.5307     4.3813     1.7321     3.6055     3.4640     2.9999 
   C  14    1.7320     2.6457     4.2341     2.6458     2.5036     3.6327 
   C  15    1.7320     2.0000     4.6251     2.6458     3.1196     3.3859 
   C  16    7.4640     4.0576     2.0000     3.4640     3.6055     2.6456 
   C  17    8.4640     5.3785     2.6458     4.5825     4.3588     3.9999 
   C  18    1.0000     2.6457     4.8365     3.0000     3.1623     3.8983 
   C  19    8.3450     4.8440     3.0000     4.3588     4.5825     3.4640 
   C  20    9.2503     5.9940     3.4641     5.2914     5.1961     4.5825 
   C  21    9.1961     5.7616     3.6056     5.1961     5.2914     4.3588 
   H  22    4.5726     0.9736     2.3451     1.0813     2.0295     0.6201 
   H  23    5.3540     1.7679     2.0295     1.5967     2.3451     0.6199 
   H  24    4.1052     2.4655     2.0295     1.5967     0.6200     2.3452 
   H  25    3.5048     1.7618     2.3451     1.0813     0.6201     2.0296 
   H  26    5.9726     2.4605     1.5967     2.0295     2.5068     1.0812 
   H  27    6.3435     3.0048     1.0813     2.3451     2.5068     1.5967 
   H  28    5.6228     3.3444     1.0813     2.3451     1.5967     2.5069 
   H  29    4.8845     3.0012     1.5967     2.0295     1.0812     2.5069 
   H  30    7.2700     4.5053     1.5968     3.5889     3.1512     3.2657 
   H  31    6.5065     3.9191     1.0813     2.9561     2.4059     2.8114 
   H  32    4.0600     0.6200     3.0771     1.4158     2.4105     1.3895 
   H  33    3.1408     2.3716     2.9496     1.8397     1.2564     2.8016 
   H  34    3.1407     0.8743     3.7832     1.8397     2.6815     2.2456 
   H  35    1.8396     3.2380     4.5598     3.1408     2.8388     4.1395 
   H  36    1.8397     2.3716     5.1385     3.1409     3.6974     3.7854 
   H  37    6.9340     3.4720     1.7733     2.9435     3.2069     2.0698 
   H  38    8.5956     5.6786     2.8292     4.8211     4.4725     4.3432 
   H  39    8.4050     4.8368     3.3533     4.4725     4.8212     3.5190 
   H  40    9.8208     6.6020     4.0131     5.8808     5.7414     5.1926 
   H  41    9.7379     6.2578     4.2100     5.7414     5.8808     4.8706 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.3942     2.7322     0.0000 
   C  10    1.7320     1.7320     3.8982     0.0000 
   C  11    2.4496     3.3462     1.0000     4.1468     0.0000 
   C  12    3.3461     3.3461     1.0000     4.7320     1.7320     0.0000 
   C  13    2.6457     1.9999     4.5747     1.0001     4.9659     5.3032 
   C  14    3.4253     4.3198     1.7320     5.1373     1.0000     2.0000 
   C  15    4.1144     4.3198     1.7320     5.6203     2.0000     1.0000 
   C  16    3.0000     1.7320     4.4641     1.7321     5.0391     5.0390 
   C  17    3.4640     2.9999     5.5372     1.7321     5.8645     6.2919 
   C  18    4.1469     4.7321     2.0000     5.7955     1.7320     1.7320 
   C  19    3.9999     2.6456     5.3535     2.6458     5.9880     5.8416 
   C  20    4.3588     3.6054     6.2763     2.6458     6.6975     6.9513 
   C  21    4.5825     3.4640     6.1961     3.0000     6.7519     6.7519 
   H  22    2.5069     1.5968     1.7618     3.2657     2.6945     1.9705 
   H  23    2.5068     1.0812     2.4655     2.8113     3.3214     2.7667 
   H  24    1.0813     2.5069     1.7679     2.8113     1.4739     2.7667 
   H  25    1.5968     2.5070     0.9736     3.2657     0.8898     1.9705 
   H  26    2.3451     0.6199     3.0012     2.1828     3.7364     3.4558 
   H  27    2.0295     0.6200     3.3444     1.4155     3.9168     3.9641 
   H  28    0.6200     2.0296     3.0048     1.4155     2.9787     3.9641 
   H  29    0.6200     2.3452     2.4605     2.1828     2.2585     3.4558 
   H  30    2.1829     2.3451     4.4580     0.6201     4.6314     5.3189 
   H  31    1.4155     2.0296     3.7600     0.6200     3.8622     4.6645 
   H  32    3.0891     2.3797     1.6200     4.0250     2.6200     1.4158 
   H  33    2.0583     3.2415     1.4158     3.7892     0.6201     2.2901 
   H  34    3.5573     3.2415     1.4158     4.7724     2.2901     0.6200 
   H  35    3.6774     4.7539     2.2901     5.4089     1.4158     2.6200 
   H  36    4.6841     4.7539     2.2901     6.1379     2.6200     1.4158 
   H  37    2.7431     1.2346     3.9394     1.8397     4.5807     4.4619 
   H  38    3.5190     3.3532     5.7362     1.8397     5.9634     6.5503 
   H  39    4.3432     2.8291     5.4465     3.1408     6.1591     5.8356 
   H  40    4.8707     4.2099     6.8593     3.1408     7.2467     7.5533 
   H  41    5.1926     4.0129     6.7402     3.6200     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    2.1942     4.6743     4.4531     1.6278     3.1670     4.9783 
   H  27    1.4331     4.9017     4.9396     1.1266     2.4266     5.3437 
   H  28    2.4060     3.9245     4.7163     2.9561     3.1021     4.6997 
   H  29    3.1512     3.1679     4.1082     3.5889     3.8917     3.9905 
   H  30    1.0813     5.6074     6.1874     2.0295     1.4155     6.3135 
   H  31    1.5968     4.8286     5.4915     2.3452     2.1829     5.5620 
   H  32    4.3734     3.2380     2.3715     3.9142     5.3720     3.1407 
   H  33    4.6715     1.4158     2.6200     4.8609     5.5209     2.2901 
   H  34    5.2378     2.6200     1.4158     4.8609     6.2369     2.2901 
   H  35    6.2870     0.6200     2.2901     6.4290     7.1408     1.4158 
   H  36    6.7185     2.2901     0.6201     6.4291     7.7077     1.4158 
   H  37    1.4158     5.5531     5.4555     0.6200     2.2901     5.9352 
   H  38    1.4158     6.9442     7.4543     2.2901     0.6201     7.6305 
   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    2.3874     3.6166     3.3038     1.5279     0.7847     3.0557 
   H  27    2.0783     2.9897     2.8555     2.1653     1.5279     2.9499 
   H  28    3.9399     4.0507     4.3997     3.0558     2.9499     1.5279 
   H  29    4.5875     4.8281     5.1245     2.9499     3.0557     0.7847 
   H  30    2.8113     2.4059     2.9560     3.8857     3.4208     3.2326 
   H  31    3.2657     3.1512     3.5889     3.4209     3.0946     2.4433 
   H  32    4.6094     5.8978     5.5659     0.7845     1.5162     2.9857 
   H  33    5.8389     6.3988     6.5384     2.8986     3.4175     0.9943 
   H  34    5.5935     6.8232     6.5384     1.7118     2.4916     3.1416 
   H  35    7.3893     8.0163     8.1281     4.0493     4.7177     2.6041 
   H  36    7.1970     8.3590     8.1281     3.3053     4.0970     3.9577 
   H  37    1.4158     2.6200     2.2901     2.5480     1.7906     3.6656 
   H  38    2.6200     1.4158     2.2901     4.9496     4.3562     4.5738 
   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    2.9499     0.0000 
   H  27    3.0558     0.7971     0.0000 
   H  28    2.1653     2.6463     2.1562     0.0000 
   H  29    1.5279     2.9532     2.6463     0.7971     0.0000 
   H  30    3.7662     2.7656     1.9785     1.7321     2.5292     0.0000 
   H  31    3.0115     2.5703     1.8728     0.9350     1.7320     0.7971 
   H  32    2.3335     2.2864     2.9490     3.6778     3.4413     4.6438 
   H  33    0.7723     3.7101     3.7626     2.5203     1.7534     4.2255 
   H  34    2.3673     3.2397     3.8421     4.1756     3.7627     5.3794 
   H  35    2.2579     5.1521     5.3130     4.1145     3.3270     5.8348 
   H  36    3.1790     4.8244     5.3696     5.2927     4.7067     6.7177 
   H  37    3.7365     1.0201     0.7184     2.8259     3.3572     2.2860 
   H  38    5.0909     3.6051     2.8283     3.0689     3.8653     1.3413 
   H  39    5.3348     2.4457     2.3360     4.3562     4.9496     3.3700 
   H  40    6.3574     4.2353     3.5972     4.5177     5.3074     2.8160 
   H  41    6.4566     3.7987     3.4160     5.0188     5.7399     3.5649 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.1377     0.0000 
   H  33    3.4374     2.9788     0.0000 
   H  34    4.7853     1.0000     2.8059     0.0000 
   H  35    5.0421     3.8390     1.6200     3.2400     0.0000 
   H  36    6.0421     2.6200     3.2401     1.6200     2.8059     0.0000 
   H  37    2.3981     3.3032     4.4593     4.2597     5.9874     5.8404 
   H  38    2.1355     5.7308     5.5664     6.5485     7.1760     7.9619 
   H  39    3.7574     4.5289     6.0693     5.5273     7.5727     7.1457 
   H  40    3.5956     6.5148     6.9237     7.4356     8.5436     8.9635 
   H  41    4.2079     6.0231     7.1318     7.0088     8.7131     8.6127 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    1.6199     3.2400     0.0000 
   H  40    3.2400     1.6200     2.8059     0.0000 
   H  41    2.8059     2.8059     1.6200     1.6199     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835412628
   O   2   -0.3838694883
   N   3   -0.2979470877
   C   4    0.0932565205
   C   5   -0.0069625241
   C   6   -0.0069625241
   C   7    0.0021401711
   C   8    0.0021401711
   C   9   -0.0159587315
   C  10    0.0240391940
   C  11   -0.0544756495
   C  12   -0.0544756495
   C  13   -0.0333623225
   C  14   -0.0430412960
   C  15   -0.0430412960
   C  16   -0.0573431706
   C  17   -0.0573431706
   C  18    0.0409951362
   C  19   -0.0614605279
   C  20   -0.0614605279
   C  21   -0.0617406695
   H  22    0.0308600006
   H  23    0.0308600006
   H  24    0.0308600006
   H  25    0.0308600006
   H  26    0.0427601971
   H  27    0.0427601971
   H  28    0.0427601971
   H  29    0.0427601971
   H  30    0.0475633063
   H  31    0.0475633063
   H  32    0.2106174241
   H  33    0.0621627144
   H  34    0.0621627144
   H  35    0.0632161158
   H  36    0.0632161158
   H  37    0.0620699700
   H  38    0.0620699700
   H  39    0.0617669589
   H  40    0.0617669589
   H  41    0.0617583596


BOND ANGLES
   4    2   32   C3   O3   HO    119.998
   7    3    8   C3   N3   C3    120.011
   7    3   10   C3   N3   C3    119.996
   8    3   10   C3   N3   C3    119.993
   2    4    5   O3   C3   C3    149.999
   2    4    6   O3   C3   C3     90.000
   2    4    9   O3   C3  Car     59.996
   5    4    6   C3   C3   C3    120.001
   5    4    9   C3   C3  Car     90.003
   6    4    9   C3   C3  Car    149.996
   4    5    7   C3   C3   C3    120.001
   4    5   24   C3   C3   HC    159.993
   4    5   25   C3   C3   HC     80.001
   7    5   24   C3   C3   HC     80.006
   7    5   25   C3   C3   HC    159.999
  24    5   25   HC   C3   HC     79.993
   4    6    8   C3   C3   C3    119.998
   4    6   22   C3   C3   HC     79.995
   4    6   23   C3   C3   HC    159.998
   8    6   22   C3   C3   HC    160.007
   8    6   23   C3   C3   HC     80.004
  22    6   23   HC   C3   HC     80.003
   3    7    5   N3   C3   C3    119.996
   3    7   28   N3   C3   HC     80.009
   3    7   29   N3   C3   HC    160.007
   5    7   28   C3   C3   HC    159.996
   5    7   29   C3   C3   HC     79.997
  28    7   29   HC   C3   HC     79.999
   3    8    6   N3   C3   C3    119.993
   3    8   26   N3   C3   HC    160.012
   3    8   27   N3   C3   HC     80.003
   6    8   26   C3   C3   HC     79.995
   6    8   27   C3   C3   HC    160.004
  26    8   27   HC   C3   HC     80.009
   4    9   11   C3  Car  Car    119.998
   4    9   12   C3  Car  Car    120.001
  11    9   12  Car  Car  Car    120.001
   3   10   13   N3   C3  Car    119.998
   3   10   30   N3   C3   HC    160.007
   3   10   31   N3   C3   HC     80.006
  13   10   30  Car   C3   HC     79.995
  13   10   31  Car   C3   HC    159.996
  30   10   31   HC   C3   HC     80.001
   9   11   14  Car  Car  Car    120.001
   9   11   33  Car  Car   HC    119.997
  14   11   33  Car  Car   HC    120.002
   9   12   15  Car  Car  Car    119.999
   9   12   34  Car  Car   HC    120.001
  15   12   34  Car  Car   HC    120.001
  10   13   16   C3  Car  Car    120.001
  10   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   35  Car  Car   HC    120.001
  18   14   35  Car  Car   HC    120.001
  12   15   18  Car  Car  Car    120.001
  12   15   36  Car  Car   HC    120.002
  18   15   36  Car  Car   HC    119.997
  13   16   19  Car  Car  Car    119.999
  13   16   37  Car  Car   HC    120.001
  19   16   37  Car  Car   HC    120.001
  13   17   20  Car  Car  Car    120.001
  13   17   38  Car  Car   HC    119.997
  20   17   38  Car  Car   HC    120.002
   1   18   14   Cl  Car  Car    119.999
   1   18   15   Cl  Car  Car    120.001
  14   18   15  Car  Car  Car    120.001
  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
  32    2    4    5    179.974
  32    2    4    6      0.026
  32    2    4    9    179.974
   8    3    7    5      0.026
   8    3    7   28    179.974
   8    3    7   29    179.974
  10    3    7    5    179.974
  10    3    7   28      0.026
  10    3    7   29      0.026
   7    3    8    6      0.026
   7    3    8   26    179.974
   7    3    8   27    179.974
  10    3    8    6    179.974
  10    3    8   26      0.026
  10    3    8   27      0.026
   7    3   10   13    179.974
   7    3   10   30      0.026
   7    3   10   31      0.026
   8    3   10   13      0.026
   8    3   10   30    179.974
   8    3   10   31    179.974
   2    4    5    7    179.974
   2    4    5   24      0.026
   2    4    5   25      0.026
   6    4    5    7      0.026
   6    4    5   24    179.974
   6    4    5   25    179.974
   9    4    5    7    179.974
   9    4    5   24      0.026
   9    4    5   25      0.026
   2    4    6    8    179.974
   2    4    6   22      0.026
   2    4    6   23      0.026
   5    4    6    8      0.026
   5    4    6   22    179.974
   5    4    6   23    179.974
   9    4    6    8    179.974
   9    4    6   22      0.026
   9    4    6   23      0.026
   2    4    9   11    179.974
   2    4    9   12      0.026
   5    4    9   11      0.026
   5    4    9   12    179.974
   6    4    9   11    179.974
   6    4    9   12      0.026
   4    5    7    3      0.026
   4    5    7   28    179.974
   4    5    7   29    179.974
  24    5    7    3    179.974
  24    5    7   28      0.026
  24    5    7   29      0.026
  25    5    7    3    179.974
  25    5    7   28      0.026
  25    5    7   29      0.026
   4    6    8    3      0.026
   4    6    8   26    179.974
   4    6    8   27    179.974
  22    6    8    3    179.974
  22    6    8   26      0.026
  22    6    8   27      0.026
  23    6    8    3    179.974
  23    6    8   26      0.026
  23    6    8   27      0.026
   4    9   11   14    179.974
   4    9   11   33      0.026
  12    9   11   14      0.026
  12    9   11   33    179.974
   4    9   12   15    179.974
   4    9   12   34      0.026
  11    9   12   15      0.026
  11    9   12   34    179.974
   3   10   13   16      0.026
   3   10   13   17    179.974
  30   10   13   16    179.974
  30   10   13   17      0.026
  31   10   13   16    179.974
  31   10   13   17      0.026
   9   11   14   18      0.026
   9   11   14   35    179.974
  33   11   14   18    179.974
  33   11   14   35      0.026
   9   12   15   18      0.026
   9   12   15   36    179.974
  34   12   15   18    179.974
  34   12   15   36      0.026
  10   13   16   19    179.974
  10   13   16   37      0.026
  17   13   16   19      0.026
  17   13   16   37    179.974
  10   13   17   20    179.974
  10   13   17   38      0.026
  16   13   17   20      0.026
  16   13   17   38    179.974
  11   14   18    1    179.974
  11   14   18   15      0.026
  35   14   18    1      0.026
  35   14   18   15    179.974
  12   15   18    1    179.974
  12   15   18   14      0.026
  36   15   18    1      0.026
  36   15   18   14    179.974
  13   16   19   21      0.026
  13   16   19   39    179.974
  37   16   19   21    179.974
  37   16   19   39      0.026
  13   17   20   21      0.026
  13   17   20   40    179.974
  38   17   20   21    179.974
  38   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