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4-(4-piperidyl)benzonitrile
4-(4-piperidyl)benzonitrile ID: AN-31140
CAS:162997-34-4
Supplier:AN PharmaTech Co Ltd

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SMILES:N1CCC(CC1)c1ccc(cc1)C#N	2757971
FORMULA: C12H14N2
MASS: 186.2530
EXACT MASS: 186.1156985
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    7.0000     0.0000 
   C   3    2.0000     5.0000     0.0000 
   C   4    1.7320     5.5678     1.0000     0.0000 
   C   5    1.7320     5.5678     1.0000     1.7320     0.0000 
   C   6    1.0000     6.5574     1.7320     1.0000     2.0000     0.0000 
   C   7    1.0000     6.5574     1.7320     2.0000     1.0000     1.7320 
   C   8    3.0000     4.0000     1.0000     1.7320     1.7320     2.6457 
   C   9    3.6055     3.6055     1.7320     2.6457     2.0000     3.4641 
   C  10    3.6055     3.6055     1.7320     2.0000     2.6457     3.0000 
   C  11    4.5826     2.6457     2.6457     3.4641     3.0000     4.3589 
   C  12    4.5826     2.6457     2.6457     3.0000     3.4641     4.0000 
   C  13    5.0000     2.0000     3.0000     3.6055     3.6055     4.5826 
   C  14    6.0000     1.0000     4.0000     4.5826     4.5826     5.5678 
   H  15    2.3716     4.7206     0.6201     0.8743     1.6200     1.8397 
   H  16    2.3451     5.0342     1.0813     0.6200     2.0295     1.5967 
   H  17    2.0295     5.7988     1.5968     0.6200     2.3451     1.0812 
   H  18    2.0295     5.7988     1.5968     2.3451     0.6200     2.5068 
   H  19    2.3451     5.0342     1.0812     2.0294     0.6200     2.5067 
   H  20    1.5968     6.5606     2.0295     1.0812     2.5068     0.6200 
   H  21    1.0813     7.1642     2.3451     1.5967     2.5068     0.6200 
   H  22    1.0812     7.1642     2.3451     2.5067     1.5967     2.0294 
   H  23    1.5968     6.5606     2.0295     2.5068     1.0812     2.3451 
   H  24    0.6200     7.6200     2.6200     2.2901     2.2901     1.4158 
   H  25    3.4849     4.0601     1.8396     2.8291     1.7732     3.5191 
   H  26    3.4849     4.0601     1.8397     1.7733     2.8292     2.7431 
   H  27    5.0104     2.6008     3.1407     4.0130     3.3533     4.8707 
   H  28    5.0104     2.6009     3.1408     3.3533     4.0130     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    3.0000     1.0000     0.0000 
   C  10    3.4641     1.0000     1.7320     0.0000 
   C  11    4.0000     1.7320     1.0000     2.0000     0.0000 
   C  12    4.3589     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  13    4.5826     2.0000     1.7320     1.7320     1.0000     1.0000 
   C  14    5.5678     3.0000     2.6457     2.6457     1.7320     1.7320 
   H  15    2.2901     0.8743     1.8397     1.2346     2.6009     2.2146 
   H  16    2.5068     1.4156     2.4059     1.4332     3.1022     2.4267 
   H  17    2.5068     2.1829     3.1512     2.1944     3.8917     3.1671 
   H  18    1.0812     2.1829     2.1944     3.1512     3.1671     3.8917 
   H  19    1.5967     1.4155     1.4332     2.4059     2.4267     3.1021 
   H  20    2.3451     2.8113     3.7220     2.9561     4.5429     3.9399 
   H  21    2.0295     3.2657     4.0761     3.5889     4.9779     4.5875 
   H  22    0.6200     3.2657     3.5889     4.0760     4.5875     4.9779 
   H  23    0.6200     2.8113     2.9561     3.7220     3.9399     4.5429 
   H  24    1.4158     3.6200     4.2100     4.2100     5.1927     5.1927 
   H  25    2.7431     1.4157     0.6200     2.2900     1.4158     2.6199 
   H  26    3.5192     1.4158     2.2901     0.6201     2.6200     1.4158 
   H  27    4.3433     2.2900     1.4158     2.6199     0.6200     2.2900 
   H  28    4.8708     2.2901     2.6200     1.4158     2.2901     0.6201 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    2.7431     3.7289     0.0000 
   H  16    3.1102     4.0630     0.5869     0.0000 
   H  17    3.8982     4.8385     1.3134     0.7971     0.0000 
   H  18    3.8982     4.8385     2.2129     2.6463     2.9532     0.0000 
   H  19    3.1102     4.0630     1.6309     2.1561     2.6462     0.7971 
   H  20    4.6339     5.5908     1.9444     1.5278     0.7846     3.0556 
   H  21    5.1957     6.1774     2.4530     2.1652     1.5278     2.9499 
   H  22    5.1957     6.1774     2.8867     3.0556     2.9498     1.5278 
   H  23    4.6339     5.5908     2.6367     2.9499     3.0556     0.7846 
   H  24    5.6200     6.6200     2.9788     2.9097     2.4959     2.4959 
   H  25    2.2900     3.1407     2.1302     2.7169     3.3946     1.7992 
   H  26    2.2901     3.1408     1.2346     1.1541     1.7992     3.3947 
   H  27    1.4157     1.8396     3.1644     3.6870     4.4690     3.4185 
   H  28    1.4158     1.8397     2.6457     2.7467     3.4185     4.4691 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9498     0.0000 
   H  21    3.0556     0.7971     0.0000 
   H  22    2.1652     2.6462     2.1561     0.0000 
   H  23    1.5278     2.9532     2.6463     0.7971     0.0000 
   H  24    2.9097     1.9203     1.2046     1.2045     1.9203     0.0000 
   H  25    1.1541     3.8678     4.1067     3.2887     2.5834     4.0601 
   H  26    2.7169     2.5833     3.2887     4.1067     3.8679     4.0601 
   H  27    2.7467     5.0942     5.4857     4.9034     4.2029     5.6083 
   H  28    3.6870     4.2029     4.9034     5.4857     5.0943     5.6083 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    1.6200     3.2400     0.0000 
   H  28    3.2400     1.6200     2.8059     0.0000 



ATOMIC CHARGES
   N   1   -0.3159326039
   N   2   -0.1908691522
   C   3   -0.0135537176
   C   4   -0.0335604232
   C   5   -0.0335604232
   C   6   -0.0035539863
   C   7   -0.0035539863
   C   8   -0.0441167373
   C   9   -0.0570908861
   C  10   -0.0570908861
   C  11   -0.0440862662
   C  12   -0.0440862662
   C  13    0.0517917894
   C  14    0.0991535666
   H  15    0.0349589606
   H  16    0.0283296930
   H  17    0.0283296930
   H  18    0.0283296930
   H  19    0.0283296930
   H  20    0.0424160141
   H  21    0.0424160141
   H  22    0.0424160141
   H  23    0.0424160141
   H  24    0.1219357331
   H  25    0.0620745704
   H  26    0.0620745704
   H  27    0.0630416578
   H  28    0.0630416578


BOND ANGLES
   6    1    7   C3   N3   C3    119.999
   6    1   24   C3   N3   HC    120.001
   7    1   24   C3   N3   HC    120.001
   4    3    5   C3   C3   C3    119.999
   4    3    8   C3   C3  Car    120.001
   4    3   15   C3   C3   HC     59.998
   5    3    8   C3   C3  Car    120.001
   5    3   15   C3   C3   HC    179.974
   8    3   15  Car   C3   HC     60.003
   3    4    6   C3   C3   C3    120.001
   3    4   16   C3   C3   HC     80.004
   3    4   17   C3   C3   HC    160.002
   6    4   16   C3   C3   HC    159.996
   6    4   17   C3   C3   HC     79.997
  16    4   17   HC   C3   HC     79.999
   3    5    7   C3   C3   C3    120.001
   3    5   18   C3   C3   HC    160.002
   3    5   19   C3   C3   HC     79.995
   7    5   18   C3   C3   HC     79.997
   7    5   19   C3   C3   HC    160.004
  18    5   19   HC   C3   HC     80.007
   1    6    4   N3   C3   C3    120.001
   1    6   20   N3   C3   HC    160.002
   1    6   21   N3   C3   HC     80.004
   4    6   20   C3   C3   HC     79.997
   4    6   21   C3   C3   HC    159.996
  20    6   21   HC   C3   HC     79.999
   1    7    5   N3   C3   C3    120.001
   1    7   22   N3   C3   HC     79.995
   1    7   23   N3   C3   HC    160.002
   5    7   22   C3   C3   HC    160.004
   5    7   23   C3   C3   HC     79.997
  22    7   23   HC   C3   HC     80.007
   3    8    9   C3  Car  Car    120.001
   3    8   10   C3  Car  Car    120.001
   9    8   10  Car  Car  Car    119.999
   8    9   11  Car  Car  Car    120.001
   8    9   25  Car  Car   HC    119.998
  11    9   25  Car  Car   HC    120.002
   8   10   12  Car  Car  Car    120.001
   8   10   26  Car  Car   HC    120.002
  12   10   26  Car  Car   HC    119.997
   9   11   13  Car  Car  Car    120.001
   9   11   27  Car  Car   HC    120.002
  13   11   27  Car  Car   HC    119.998
  10   12   13  Car  Car  Car    120.001
  10   12   28  Car  Car   HC    119.997
  13   12   28  Car  Car   HC    120.002
  11   13   12  Car  Car  Car    119.999
  11   13   14  Car  Car   C1    120.001
  12   13   14  Car  Car   C1    120.001
   2   14   13   N1   C1  Car    179.974


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