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1-Benzyl-3-piperidinol hydrochloride
1-Benzyl-3-piperidinol hydrochloride ID: API-28722
CAS:105973-51-1
Supplier:APIchem

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SMILES:O[C@H]1C[NH+](CCC1)Cc1ccccc1	ChemMol.com
FORMULA: C12H18NO+
MASS: 192.2774
EXACT MASS: 192.1388392
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6456     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    3.0000     1.0001     1.7321     0.0000 
   C   5    1.0000     1.7320     0.9999     2.0000     0.0000 
   C   6    2.6458     1.7320     2.0000     0.9999     1.7321     0.0000 
   C   7    1.7320     1.9999     1.7320     1.7320     1.0000     1.0001 
   C   8    3.1196     1.0001     1.4143     1.9320     2.3941     2.7321 
   C   9    4.1143     1.7321     2.3942     2.3942     3.3460     3.3460 
   C  10    4.7602     2.6458     3.1196     3.3859     4.1143     4.3197 
   C  11    4.6251     2.0000     2.9093     2.2361     3.7320     3.2348 
   C  12    5.7319     3.4641     4.0576     4.0576     5.0390     5.0390 
   C  13    5.6203     3.0000     3.8982     3.1623     4.7320     4.1467 
   C  14    6.1089     3.6055     4.3813     3.9664     5.3031     4.9658 
   H  15    3.2566     0.6201     1.5679     1.1767     2.3520     2.1114 
   H  16    1.4155     1.5967     0.6200     2.3452     1.0812     2.5069 
   H  17    2.1829     1.0812     0.6201     2.0295     1.5967     2.5068 
   H  18    3.4977     1.0813     2.0295     0.6201     2.5068     1.5967 
   H  19    3.4977     1.5968     2.3452     0.6200     2.5069     1.0812 
   H  20    0.8743     2.2900     1.6199     2.3715     0.6200     1.8397 
   H  21    3.2657     2.0296     2.5069     1.0812     2.3452     0.6200 
   H  22    2.8113     2.3451     2.5068     1.5967     2.0295     0.6201 
   H  23    2.1829     2.5068     2.3451     2.0295     1.5968     1.0813 
   H  24    1.4156     2.5068     2.0295     2.3451     1.0813     1.5968 
   H  25    2.5809     1.0812     0.9736     2.0797     1.9704     2.6944 
   H  26    3.3511     1.5968     1.7680     2.5501     2.7666     3.3214 
   H  27    0.6200     3.1407     2.2900     3.3532     1.4158     2.8292 
   H  28    4.6386     2.8292     3.1085     3.6801     4.1059     4.5539 
   H  29    4.4116     1.7733     2.7584     1.7524     3.4639     2.7314 
   H  30    6.1672     4.0131     4.5353     4.6522     5.5290     5.6253 
   H  31    5.9983     3.3533     4.3028     3.3422     5.0705     4.2855 
   H  32    6.7280     4.2101     4.9995     4.5229     5.9157     5.5189 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.9093     0.0000 
   C   9    3.7320     1.0000     0.0000 
   C  10    4.6251     1.7320     1.0000     0.0000 
   C  11    3.8637     1.7320     1.0000     1.7320     0.0000 
   C  12    5.4640     2.6457     1.7320     1.0000     2.0000     0.0000 
   C  13    4.8365     2.6457     1.7320     2.0000     1.0000     1.7320 
   C  14    5.5548     2.9999     2.0000     1.7320     1.7320     1.0000 
   H  15    2.5558     0.8743     1.2347     2.2146     1.3800     2.9435 
   H  16    2.0295     1.7679     2.7667     3.3512     3.4070     4.3312 
   H  17    2.3451     0.9735     1.9704     2.5810     2.6530     3.5491 
   H  18    2.3451     1.7618     1.9705     2.9695     1.6512     3.5491 
   H  19    2.0296     2.4656     2.7667     3.7661     2.3878     4.3312 
   H  20    0.8743     3.0083     3.9481     4.7322     4.2802     5.6508 
   H  21    1.5968     3.0013     3.4558     4.4532     3.1606     5.0759 
   H  22    1.0813     3.3444     3.9641     4.9396     3.8155     5.6505 
   H  23    0.6201     3.4597     4.2258     5.1520     4.2498     5.9524 
   H  24    0.6200     3.3425     4.2258     5.0740     4.4334     5.9524 
   H  25    2.6530     0.6200     1.5968     2.1829     2.3451     3.1512 
   H  26    3.4070     0.6199     1.0812     1.4155     2.0295     2.4059 
   H  27    1.8396     3.6973     4.6840     5.3615     5.1385     6.3257 
   H  28    4.7324     1.8396     1.4158     0.6200     2.2901     1.4158 
   H  29    3.4532     1.8397     1.4158     2.2900     0.6200     2.6199 
   H  30    6.0090     3.1408     2.2901     1.4158     2.6200     0.6201 
   H  31    5.0632     3.1407     2.2901     2.6200     1.4158     2.2901 
   H  32    6.1423     3.6200     2.6200     2.2901     2.2901     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    2.3800     3.0073     0.0000 
   H  16    4.3745     4.7657     2.1218     0.0000 
   H  17    3.6018     3.9689     1.4605     0.7971     0.0000 
   H  18    2.5505     3.3823     0.8924     2.6463     2.1561     0.0000 
   H  19    3.2058     4.0995     1.6344     2.9533     2.6463     0.7971 
   H  20    5.2780     5.8875     2.9055     1.6309     2.2128     2.9379 
   H  21    3.9905     4.8797     2.2546     3.0558     2.9499     1.5279 
   H  22    4.6997     5.5472     2.7299     2.9499     3.0557     2.1653 
   H  23    5.1912     5.9694     3.0132     2.6464     2.9532     2.6463 
   H  24    5.4166     6.1014     3.0941     2.1562     2.6463     2.9532 
   H  25    3.2657     3.5888     1.2868     1.1864     0.3984     2.0888 
   H  26    2.8113     2.9560     1.4766     1.9383     1.1864     2.3689 
   H  27    6.1379     6.6692     3.7598     2.0284     2.7806     3.8988 
   H  28    2.6200     2.2901     2.5086     3.2255     2.5158     3.3405 
   H  29    1.4157     2.2900     1.1972     3.3189     2.6344     1.1364 
   H  30    2.2901     1.4158     3.5191     4.7541     3.9930     4.1570 
   H  31    0.6200     1.4158     2.7430     4.8179     4.0687     2.7226 
   H  32    1.4158     0.6201     3.6055     5.3857     4.5887     3.9253 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.7884     0.0000 
   H  21    0.7847     2.4531     0.0000 
   H  22    1.5279     1.9445     0.7971     0.0000 
   H  23    2.1562     1.3135     1.5278     0.7846     0.0000 
   H  24    2.6464     0.5870     2.1653     1.5278     0.7971     0.0000 
   H  25    2.6770     2.5897     3.0772     3.2738     3.2472     2.9983 
   H  26    3.0847     3.3863     3.6152     3.9266     3.9838     3.7837 
   H  27    3.7875     1.0000     3.4355     2.8610     2.1355     1.3414 
   H  28    4.1255     4.7248     4.7609     5.1711     5.2954     5.1241 
   H  29    1.8105     3.9655     2.5929     3.2860     3.7816     4.0483 
   H  30    4.9429     6.1462     5.6816     6.2401     6.5147     6.4766 
   H  31    3.2696     5.5835     4.0419     4.7953     5.3571     5.6638 
   H  32    4.6117     6.4963     5.3960     6.0881     6.5398     6.6976 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    3.1789     3.9576     0.0000 
   H  28    2.1355     1.3414     5.2538     0.0000 
   H  29    2.3980     2.2860     4.8794     2.8059     0.0000 
   H  30    3.5956     2.8161     6.7720     1.6200     3.2400     0.0000 
   H  31    3.7574     3.3700     6.4858     3.2400     1.6199     2.8059 
   H  32    4.2080     3.5650     7.2864     2.8059     2.8059     1.6200 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.3865252937
   N   2    0.2403200609
   C   3   -0.0049544172
   C   4   -0.0314045539
   C   5    0.0950453999
   C   6   -0.0099826123
   C   7   -0.0170583711
   C   8   -0.0058434636
   C   9   -0.0028999709
   C  10   -0.0535450615
   C  11   -0.0535450615
   C  12   -0.0613204951
   C  13   -0.0613204951
   C  14   -0.0617369616
   H  15    0.2037703780
   H  16    0.0840031376
   H  17    0.0840031376
   H  18    0.0814423177
   H  19    0.0814423177
   H  20    0.0646738895
   H  21    0.0317593963
   H  22    0.0317593963
   H  23    0.0293738904
   H  24    0.0293738904
   H  25    0.0867110306
   H  26    0.0867110306
   H  27    0.2100286507
   H  28    0.0622114367
   H  29    0.0622114367
   H  30    0.0617687929
   H  31    0.0617687929
   H  32    0.0617583743


BOND ANGLES
   5    1   27   C3   O3   HO    120.001
   3    2    4   C3  N3+   C3    120.001
   3    2    8   C3  N3+   C3     90.003
   3    2   15   C3  N3+   HC    149.998
   4    2    8   C3  N3+   C3    149.996
   4    2   15   C3  N3+   HC     90.001
   8    2   15   C3  N3+   HC     59.995
   2    3    5  N3+   C3   C3    120.001
   2    3   16  N3+   C3   HC    159.993
   2    3   17  N3+   C3   HC     79.992
   5    3   16   C3   C3   HC     80.006
   5    3   17   C3   C3   HC    160.007
  16    3   17   HC   C3   HC     80.001
   2    4    6  N3+   C3   C3    119.998
   2    4   18  N3+   C3   HC     79.995
   2    4   19  N3+   C3   HC    159.996
   6    4   18   C3   C3   HC    160.007
   6    4   19   C3   C3   HC     80.006
  18    4   19   HC   C3   HC     80.001
   1    5    3   O3   C3   C3    120.001
   1    5    7   O3   C3   C3    119.999
   1    5   20   O3   C3   HC     59.999
   3    5    7   C3   C3   C3    120.001
   3    5   20   C3   C3   HC    179.974
   7    5   20   C3   C3   HC     59.999
   4    6    7   C3   C3   C3    119.998
   4    6   21   C3   C3   HC     80.006
   4    6   22   C3   C3   HC    160.007
   7    6   21   C3   C3   HC    159.996
   7    6   22   C3   C3   HC     79.995
  21    6   22   HC   C3   HC     80.001
   5    7    6   C3   C3   C3    120.001
   5    7   23   C3   C3   HC    160.003
   5    7   24   C3   C3   HC     80.006
   6    7   23   C3   C3   HC     79.996
   6    7   24   C3   C3   HC    159.993
  23    7   24   HC   C3   HC     79.997
   2    8    9  N3+   C3  Car    120.001
   2    8   25  N3+   C3   HC     79.990
   2    8   26  N3+   C3   HC    159.999
   9    8   25  Car   C3   HC    160.009
   9    8   26  Car   C3   HC     80.000
  25    8   26   HC   C3   HC     80.009
   8    9   10   C3  Car  Car    119.999
   8    9   11   C3  Car  Car    120.001
  10    9   11  Car  Car  Car    120.001
   9   10   12  Car  Car  Car    119.999
   9   10   28  Car  Car   HC    120.001
  12   10   28  Car  Car   HC    120.001
   9   11   13  Car  Car  Car    120.001
   9   11   29  Car  Car   HC    120.002
  13   11   29  Car  Car   HC    119.998
  10   12   14  Car  Car  Car    120.001
  10   12   30  Car  Car   HC    120.002
  14   12   30  Car  Car   HC    119.997
  11   13   14  Car  Car  Car    119.999
  11   13   31  Car  Car   HC    120.001
  14   13   31  Car  Car   HC    120.001
  12   14   13  Car  Car  Car    120.001
  12   14   32  Car  Car   HC    119.997
  13   14   32  Car  Car   HC    120.002


TORSION ANGLES
   3    5    1   27    179.974
   7    5    1   27      0.026
  20    5    1   27      0.026
   4    2    3    5      0.026
   4    2    3   16    179.974
   4    2    3   17    179.974
   8    2    3    5    179.974
   8    2    3   16      0.026
   8    2    3   17      0.026
  15    2    3    5    179.974
  15    2    3   16      0.026
  15    2    3   17      0.026
   3    2    4    6      0.026
   3    2    4   18    179.974
   3    2    4   19    179.974
   8    2    4    6    179.974
   8    2    4   18      0.026
   8    2    4   19      0.026
  15    2    4    6    179.974
  15    2    4   18      0.026
  15    2    4   19      0.026
   3    2    8    9    179.974
   3    2    8   25      0.026
   3    2    8   26      0.026
   4    2    8    9      0.026
   4    2    8   25    179.974
   4    2    8   26    179.974
  15    2    8    9      0.026
  15    2    8   25    179.974
  15    2    8   26    179.974
   2    3    5    1    179.974
   2    3    5    7      0.026
   2    3    5   20    180.000
  16    3    5    1      0.026
  16    3    5    7    179.974
  16    3    5   20    180.000
  17    3    5    1      0.026
  17    3    5    7    179.974
  17    3    5   20    180.000
   2    4    6    7      0.026
   2    4    6   21    179.974
   2    4    6   22    179.974
  18    4    6    7    179.974
  18    4    6   21      0.026
  18    4    6   22      0.026
  19    4    6    7    179.974
  19    4    6   21      0.026
  19    4    6   22      0.026
   1    5    7    6    179.974
   1    5    7   23      0.026
   1    5    7   24      0.026
   3    5    7    6      0.026
   3    5    7   23    179.974
   3    5    7   24    179.974
  20    5    7    6    179.974
  20    5    7   23      0.026
  20    5    7   24      0.026
   4    6    7    5      0.026
   4    6    7   23    179.974
   4    6    7   24    179.974
  21    6    7    5    179.974
  21    6    7   23      0.026
  21    6    7   24      0.026
  22    6    7    5    179.974
  22    6    7   23      0.026
  22    6    7   24      0.026
   2    8    9   10    179.974
   2    8    9   11      0.026
  25    8    9   10      0.026
  25    8    9   11    179.974
  26    8    9   10      0.026
  26    8    9   11    179.974
   8    9   10   12    179.974
   8    9   10   28      0.026
  11    9   10   12      0.026
  11    9   10   28    179.974
   8    9   11   13    179.974
   8    9   11   29      0.026
  10    9   11   13      0.026
  10    9   11   29    179.974
   9   10   12   14      0.026
   9   10   12   30    179.974
  28   10   12   14    179.974
  28   10   12   30      0.026
   9   11   13   14      0.026
   9   11   13   31    179.974
  29   11   13   14    179.974
  29   11   13   31      0.026
  10   12   14   13      0.026
  10   12   14   32    179.974
  30   12   14   13    179.974
  30   12   14   32      0.026
  11   13   14   12      0.026
  11   13   14   32    179.974
  31   13   14   12    179.974
  31   13   14   32      0.026


CHIRAL ATOMS
  31   13   14   32      0.026
  31   13   14   32      0.026