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4-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazol-4-yl)benzoic acid
4-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazol-4-yl)benzoic acid
ID: BP-11915
Supplier:BroadPharm

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SMILES:c1cc(ccc1c1cn(nc1)CCN1CCCCC1)C(=O)O	
FORMULA: C17H21N3O2
MASS: 299.3675
EXACT MASS: 299.1633769
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   C   8    1.6044     2.1059     2.2047     1.8509     1.2511     1.0674 
   N   9    1.9971     2.5562     2.7377     2.4311     1.8344     1.5505 
   N  10    1.8344     2.4311     2.7377     2.5562     1.9971     1.5505 
   C  11    1.2511     1.8509     2.2047     2.1059     1.6044     1.0674 
   C  12    2.5670     3.1055     3.2278     2.8528     2.2548     2.0759 
   C  13    3.0275     3.5938     3.7682     3.4254     2.8254     2.5883 
   N  14    3.5842     4.1359     4.2665     3.8783     3.2836     3.1120 
   C  15    3.7351     4.2454     4.2925     3.8412     3.2683     3.2063 
   C  16    4.3257     4.8264     4.8486     4.3753     3.8159     3.7875 
   C  17    4.7295     5.2579     5.3263     4.8803     4.3058     4.2208 
   C  18    4.0624     4.6323     4.8026     4.4403     3.8421     3.6270 
   C  19    4.6185     5.1770     5.3124     4.9164     4.3243     4.1568 
   C  20    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   O  21    2.0749     1.5839     1.0356     1.1969     1.7969     2.1599 
   O  22    1.7969     1.1969     1.0356     1.5839     2.0749     2.1599 

              C   7      C   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   N   9    0.9708     0.6000     0.0000 
   N  10    0.9708     0.9708     0.6000     0.0000 
   C  11    0.6000     0.9708     0.9708     0.6000     0.0000 
   C  12    1.5299     1.0232     0.6000     1.1086     1.5662     0.0000 
   C  13    2.0093     1.5766     1.0392     1.3276     1.8948     0.5999 
   N  14    2.5526     2.0622     1.5874     1.9266     2.4862     1.0392 
   C  15    2.7012     2.1402     1.8000     2.2644     2.7630     1.2000 
   C  16    3.2946     2.7253     2.4000     2.8559     3.3623     1.8000 
   C  17    3.6920     3.1537     2.7495     3.1257     3.6772     2.1633 
   C  18    3.0484     2.6023     2.0785     2.3077     2.8981     1.5875 
   C  19    3.5919     3.1084     2.6225     2.8977     3.4813     2.0855 
   C  20    2.3958     2.7910     3.3326     3.3326     2.7910     3.8128 
   O  21    2.7441     3.0477     3.6246     3.7094     3.2084     4.0477 
   O  22    2.7441     3.2084     3.7094     3.6246     3.0477     4.2289 

              C  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.6001     0.0000 
   C  15    1.0393     0.6000     0.0000 
   C  16    1.5875     1.0392     0.6000     0.0000 
   C  17    1.8000     1.2000     1.0392     0.5999     0.0000 
   C  18    1.0393     0.6000     1.0393     1.2000     1.0392     0.0000 
   C  19    1.5947     1.0462     1.2052     1.0411     0.5981     0.6070 
   C  20    4.3602     4.8500     4.8538     5.3991     5.8910     5.3923 
   O  21    4.6222     5.0685     5.0034     5.5172     6.0415     5.6349 
   O  22    4.7479     5.2676     5.3190     5.8801     6.3494     5.7868 

              C  19      C  20      O  21      O  22
              --------------------------------------------
   C  19    0.0000 
   C  20    5.8948     0.0000 
   O  21    6.1023     0.5979     0.0000 
   O  22    6.3135     0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0003087953
   C   2    0.0065776339
   C   3    0.0797726509
   C   4    0.0065776339
   C   5    0.0003087953
   C   6    0.0030511672
   C   7    0.0396347169
   C   8    0.0966523707
   N   9   -0.2479750514
   N  10   -0.1676175567
   C  11    0.1216244500
   C  12    0.1447654346
   C  13    0.0987677672
   N  14   -0.2710021990
   C  15    0.0721509151
   C  16    0.0173739973
   C  17    0.0028557956
   C  18    0.0721509151
   C  19    0.0173739973
   C  20    0.3877521610
   O  21   -0.2405521950
   O  22   -0.2405521950


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3   20  Car  Car  Cac    120.001
   4    3   20  Car  Car  Cac    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   5    6    7  Car  Car  Car    120.001
   1    6    7  Car  Car  Car    120.001
   6    7    8  Car  Car  Car    126.003
   6    7   11  Car  Car  Car    126.003
   8    7   11  Car  Car  Car    107.994
   7    8    9  Car  Car  Nar    108.003
   8    9   10  Car  Nar  Nar    108.000
   8    9   12  Car  Nar   C3    117.007
  10    9   12  Nar  Nar   C3    134.993
   9   10   11  Nar  Nar  Car    108.000
   7   11   10  Car  Car  Nar    108.003
   9   12   13  Nar   C3   C3    120.005
  12   13   14   C3   C3   N3    119.998
  13   14   15   C3   N3   C3    120.000
  13   14   18   C3   N3   C3    120.000
  15   14   18   C3   N3   C3    119.999
  14   15   16   N3   C3   C3    119.994
  15   16   17   C3   C3   C3    120.005
  16   17   19   C3   C3   C3    120.677
  14   18   19   N3   C3   C3    120.174
  17   19   18   C3   C3   C3    119.152
   3   20   21  Car  Cac O.co2    120.004
   3   20   22  Car  Cac O.co2    120.004
  21   20   22 O.co2  Cac O.co2    119.992


TORSION ANGLES
   3    4    5    6      0.026
   4    5    6    1      0.026
   4    5    6    7    179.974
   5    6    1    2      0.026
   7    6    1    2    179.974
   5    6    7    8      0.026
   5    6    7   11    179.974
   1    6    7    8    179.974
   1    6    7   11      0.026
   6    7    8    9    179.974
  11    7    8    9      0.026
   7    8    9   10      0.026
   7    8    9   12    179.974
   8    9   10   11      0.026
  12    9   10   11    179.974
   9   10   11    7      0.026
  10   11    7    6    179.974
  10   11    7    8      0.026
  13   12    9    8    179.974
  13   12    9   10      0.026
  14   13   12    9    179.974
  15   14   13   12      0.026
  18   14   13   12    179.974
  13   14   15   16    179.974
  18   14   15   16      0.026
  14   15   16   17      0.026
  15   16   17   19      0.026
  19   18   14   13    179.974
  19   18   14   15      0.026
   2    3   20   21    179.974
   2    3   20   22      0.026
   4    3   20   21      0.026
   4    3   20   22    179.974
  16   17   19   18      0.026
  17   19   18   14      0.026
   6    1    2    3      0.026
   1    2    3   20    179.974
   1    2    3    4      0.026
  20    3    4    5    179.974
   2    3    4    5      0.026