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1-(5-Methyl-2-pyridinyl)piperazine
1-(5-Methyl-2-pyridinyl)piperazine ID: API-28776
CAS:104395-86-0
Supplier:APIchem

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SMILES:N1(CCNCC1)c1ncc(cc1)C	ChemMol.com
FORMULA: C10H15N3
MASS: 177.2462
EXACT MASS: 177.1265975
INTERATOMIC DISTANCES

              N   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.0000     0.0000 
   N   3    1.7320     3.6055     0.0000 
   C   4    1.0000     1.7320     2.6457     0.0000 
   C   5    1.0000     1.7320     2.0000     1.7320     0.0000 
   C   6    1.7320     1.0000     3.4641     1.0000     2.0000     0.0000 
   C   7    1.7320     1.0000     3.0000     2.0000     1.0000     1.7320 
   C   8    1.0000     3.0000     1.0000     1.7320     1.7320     2.6457 
   C   9    1.7320     3.6055     1.7320     2.0000     2.6457     3.0000 
   C  10    2.6457     4.5826     2.0000     3.0000     3.4641     4.0000 
   C  11    3.0000     5.0000     1.7320     3.6055     3.6055     4.5826 
   C  12    2.6457     4.5826     1.0000     3.4641     3.0000     4.3589 
   C  13    4.0000     6.0000     2.6457     4.5826     4.5826     5.5678 
   H  14    1.5968     2.0295     3.1512     0.6200     2.3451     1.0812 
   H  15    1.0812     2.3451     2.4059     0.6200     2.0294     1.5967 
   H  16    1.0813     2.3451     1.4332     2.0295     0.6200     2.5068 
   H  17    1.5968     2.0295     2.1944     2.3451     0.6200     2.5068 
   H  18    2.3451     1.0812     4.0760     1.5967     2.5067     0.6200 
   H  19    2.0295     1.5968     3.7220     1.0812     2.5068     0.6200 
   H  20    2.0295     1.5968     2.9561     2.5068     1.0812     2.3451 
   H  21    2.3451     1.0813     3.5889     2.5068     1.5967     2.0295 
   H  22    2.6200     0.6200     4.2100     2.2901     2.2901     1.4158 
   H  23    1.8396     3.4849     2.2900     1.7732     2.8291     2.7431 
   H  24    3.1407     5.0104     2.6199     3.3533     4.0130     4.3433 
   H  25    3.1408     5.0104     1.4158     4.0130     3.3533     4.8708 
   H  26    4.0478     6.0319     2.9083     4.5067     4.7390     5.5055 
   H  27    4.6200     6.6200     3.2380     5.1927     5.1927     6.1810 
   H  28    4.0478     6.0319     2.5121     4.7390     4.5067     5.6972 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    3.4641     1.0000     0.0000 
   C  10    4.3589     1.7320     1.0000     0.0000 
   C  11    4.5826     2.0000     1.7320     1.0000     0.0000 
   C  12    4.0000     1.7320     2.0000     1.7320     1.0000     0.0000 
   C  13    5.5678     3.0000     2.6457     1.7320     1.0000     1.7320 
   H  14    2.5068     2.1829     2.1944     3.1671     3.8982     3.8917 
   H  15    2.5067     1.4155     1.4332     2.4267     3.1102     3.1021 
   H  16    1.5967     1.4156     2.4059     3.1022     3.1102     2.4267 
   H  17    1.0812     2.1829     3.1512     3.8917     3.8982     3.1671 
   H  18    2.0294     3.2657     3.5889     4.5875     5.1957     4.9779 
   H  19    2.3451     2.8113     2.9561     3.9399     4.6339     4.5429 
   H  20    0.6200     2.8113     3.7220     4.5429     4.6339     3.9399 
   H  21    0.6200     3.2657     4.0761     4.9779     5.1957     4.5875 
   H  22    1.4158     3.6200     4.2100     5.1927     5.6200     5.1927 
   H  23    3.5191     1.4157     0.6200     1.4158     2.2900     2.6199 
   H  24    4.8707     2.2900     1.4158     0.6200     1.4157     2.2900 
   H  25    4.3433     2.2901     2.6200     2.2901     1.4158     0.6201 
   H  26    5.6972     3.0634     2.5121     1.5200     1.1766     2.1114 
   H  27    6.1810     3.6200     3.2380     2.2901     1.6200     2.2901 
   H  28    5.5055     3.0634     2.9083     2.1114     1.1766     1.5200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.8385     0.0000 
   H  15    4.0630     0.7971     0.0000 
   H  16    4.0630     2.6463     2.1561     0.0000 
   H  17    4.8385     2.9532     2.6462     0.7971     0.0000 
   H  18    6.1774     1.5278     2.1652     3.0556     2.9498     0.0000 
   H  19    5.5908     0.7846     1.5278     2.9499     3.0556     0.7971 
   H  20    5.5908     3.0556     2.9498     1.5278     0.7846     2.6462 
   H  21    6.1774     2.9499     3.0556     2.1652     1.5278     2.1561 
   H  22    6.6200     2.4959     2.9097     2.9097     2.4959     1.2045 
   H  23    3.1407     1.7992     1.1541     2.7169     3.3946     3.2887 
   H  24    1.8396     3.4185     2.7467     3.6870     4.4690     4.9034 
   H  25    1.8397     4.4691     3.6870     2.7467     3.4185     5.4857 
   H  26    0.6200     4.6866     3.9441     4.2696     5.0623     6.0998 
   H  27    0.6200     5.4322     4.6637     4.6637     5.4322     6.7887 
   H  28    0.6200     5.0623     4.2696     3.9441     4.6866     6.3152 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9532     0.0000 
   H  21    2.6463     0.7971     0.0000 
   H  22    1.9203     1.9203     1.2046     0.0000 
   H  23    2.5834     3.8678     4.1067     4.0601     0.0000 
   H  24    4.2029     5.0942     5.4857     5.6083     1.6200     0.0000 
   H  25    5.0943     4.2029     4.9034     5.6083     3.2400     2.8059 
   H  26    5.4599     5.7856     6.3152     6.6490     2.9170     1.4244 
   H  27    6.1910     6.1910     6.7888     7.2400     3.7058     2.2900 
   H  28    5.7856     5.4599     6.0998     6.6490     3.4624     2.3470 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    2.3470     0.0000 
   H  27    2.2901     0.8768     0.0000 
   H  28    1.4245     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   N   1   -0.3127663091
   N   2   -0.3130081478
   N   3   -0.2400578795
   C   4    0.0260644067
   C   5    0.0260644067
   C   6    0.0117337390
   C   7    0.0117337390
   C   8    0.1212929670
   C   9   -0.0214470608
   C  10   -0.0541582786
   C  11   -0.0322199800
   C  12    0.0325908784
   C  13   -0.0382732843
   H  14    0.0476562671
   H  15    0.0476562671
   H  16    0.0476562671
   H  17    0.0476562671
   H  18    0.0439366580
   H  19    0.0439366580
   H  20    0.0439366580
   H  21    0.0439366580
   H  22    0.1220462641
   H  23    0.0651891213
   H  24    0.0621713384
   H  25    0.0832735602
   H  26    0.0277996063
   H  27    0.0277996063
   H  28    0.0277996063


BOND ANGLES
   4    1    5   C3  Npl   C3    119.999
   4    1    8   C3  Npl  Car    120.001
   5    1    8   C3  Npl  Car    120.001
   6    2    7   C3   N3   C3    119.999
   6    2   22   C3   N3   HC    120.001
   7    2   22   C3   N3   HC    120.001
   8    3   12  Car  Nar  Car    120.001
   1    4    6  Npl   C3   C3    120.001
   1    4   14  Npl   C3   HC    160.002
   1    4   15  Npl   C3   HC     79.995
   6    4   14   C3   C3   HC     79.997
   6    4   15   C3   C3   HC    160.004
  14    4   15   HC   C3   HC     80.007
   1    5    7  Npl   C3   C3    120.001
   1    5   16  Npl   C3   HC     80.004
   1    5   17  Npl   C3   HC    160.002
   7    5   16   C3   C3   HC    159.996
   7    5   17   C3   C3   HC     79.997
  16    5   17   HC   C3   HC     79.999
   2    6    4   N3   C3   C3    120.001
   2    6   18   N3   C3   HC     79.995
   2    6   19   N3   C3   HC    160.002
   4    6   18   C3   C3   HC    160.004
   4    6   19   C3   C3   HC     79.997
  18    6   19   HC   C3   HC     80.007
   2    7    5   N3   C3   C3    120.001
   2    7   20   N3   C3   HC    160.002
   2    7   21   N3   C3   HC     80.004
   5    7   20   C3   C3   HC     79.997
   5    7   21   C3   C3   HC    159.996
  20    7   21   HC   C3   HC     79.999
   1    8    3  Npl  Car  Nar    120.001
   1    8    9  Npl  Car  Car    120.001
   3    8    9  Nar  Car  Car    119.999
   8    9   10  Car  Car  Car    120.001
   8    9   23  Car  Car   HC    119.998
  10    9   23  Car  Car   HC    120.002
   9   10   11  Car  Car  Car    120.001
   9   10   24  Car  Car   HC    120.002
  11   10   24  Car  Car   HC    119.998
  10   11   12  Car  Car  Car    119.999
  10   11   13  Car  Car   C3    120.001
  12   11   13  Car  Car   C3    120.001
   3   12   11  Nar  Car  Car    120.001
   3   12   25  Nar  Car   HC    119.997
  11   12   25  Car  Car   HC    120.002
  11   13   26  Car   C3   HC     90.000
  11   13   27  Car   C3   HC    179.974
  11   13   28  Car   C3   HC     90.000
  26   13   27   HC   C3   HC     90.000
  26   13   28   HC   C3   HC    179.974
  27   13   28   HC   C3   HC     90.000


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