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(3R,4S)-3-((4-(5-chloro-2-methoxyphenyl)-1H-pyrazol-1-yl)methyl)-4-phenylpiperidine
(3R,4S)-3-((4-(5-chloro-2-methoxyphenyl)-1H-pyrazol-1-yl)methyl)-4-phenylpiperidine
ID: BP-12037
Supplier:BroadPharm

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SMILES:C1CNC[C@@H]([C@H]1c1ccccc1)Cn1ncc(c1)c1cc(ccc1OC)Cl	
FORMULA: C22H24ClN3O
MASS: 381.8985
EXACT MASS: 381.1607901
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   N   3    1.4241     0.8208     0.0000 
   C   4    1.6457     1.4240     0.8208     0.0000 
   C   5    1.4240     1.6457     1.4241     0.8250     0.0000 
   C   6    0.8250     1.4314     1.6500     1.4314     0.8250     0.0000 
   C   7    1.4314     2.1859     2.4750     2.1859     1.4314     0.8250 
   C   8    2.1845     2.8600     2.9736     2.4777     1.6527     1.4287 
   C   9    2.8595     3.5978     3.7788     3.3019     2.4769     2.1814 
   C  10    2.9772     3.7833     4.1236     3.7826     2.9763     2.4736 
   C  11    2.4733     3.2983     3.7749     3.5938     2.8554     2.1773 
   C  12    1.6505     2.4755     2.9703     2.8557     2.1798     1.4244 
   C  13    2.1787     2.4707     2.1772     1.4277     0.8250     1.4277 
   N  14    2.8529     2.9686     2.4686     1.6479     1.4289     2.1819 
   N  15    3.0535     2.9410     2.2668     1.5170     1.7250     2.5496 
   C  16    3.8773     3.7514     3.0448     2.3297     2.5276     3.3477 
   C  17    4.1716     4.1974     3.5789     2.7915     2.7526     3.5201 
   C  18    3.6271     3.7929     3.2957     2.4753     2.2130     2.9010 
   C  19    4.9867     5.0221     4.3945     3.6136     3.5643     4.3148 
   C  20    5.5318     5.4636     4.7655     4.0396     4.1315     4.9218 
   C  21    6.3321     6.2835     5.5895     4.8596     4.9222     5.6993 
   C  22    6.6220     6.6694     6.0311     5.2583     5.1980     5.9268 
   C  23    6.1675     6.3068     5.7368     4.9329     4.7535     5.4268 
   C  24    5.3447     5.4918     4.9385     4.1289     3.9311     4.6060 
  Cl  25    6.9203     6.7952     6.0581     5.3789     5.5361     6.3362 
   O  26    4.9820     5.2454     4.7937     3.9731     3.6182     4.1959 
   C  27    5.5844     5.9214     5.5258     4.7089     4.2775     4.7742 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8260     0.0000 
   C   9    1.4282     0.8242     0.0000 
   C  10    1.6486     1.4291     0.8259     0.0000 
   C  11    1.4241     1.6500     1.4319     0.8294     0.0000 
   C  12    0.8208     1.4283     1.6505     1.4305     0.8228     0.0000 
   C  13    1.6521     1.4315     2.1853     2.8606     2.9743     2.4729 
   N  14    2.4770     2.1850     2.8607     3.5991     3.7808     3.2979 
   N  15    3.0370     2.8995     3.6281     4.3283     4.4182     3.8415 
   C  16    3.7706     3.5197     4.1749     4.9293     5.1084     4.5870 
   C  17    3.7715     3.3488     3.8833     4.6853     4.9938     4.5886 
   C  18    3.0389     2.5512     3.0597     3.8650     4.2010     3.8444 
   C  19    4.5069     4.0072     4.4479     5.2688     5.6562     5.3144 
   C  20    5.1984     4.7572     5.2403     6.0562     6.4063     6.0155 
   C  21    5.9282     5.4320     5.8479     6.6722     7.0801     6.7383 
   C  22    6.0453     5.4593     5.7666     6.5905     7.0822     6.8317 
   C  23    5.4555     4.8134     5.0510     5.8687     6.4051     6.2166 
   C  24    4.6552     4.0399     4.3370     5.1614     5.6549     5.4278 
  Cl  25    6.6266     6.1753     6.6278     7.4493     7.8253     7.4436 
   O  26    4.1183     3.4291     3.6260     4.4422     4.9930     4.8491 
   C  27    4.5787     3.8196     3.8466     4.6229     5.2678     5.2452 

              C  13      N  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.8250     0.0000 
   N  15    1.4692     0.8216     0.0000 
   C  16    2.1355     1.3349     0.8250     0.0000 
   C  17    2.1375     1.3383     1.3349     0.8250     0.0000 
   C  18    1.4741     0.8304     1.3348     1.3348     0.8250     0.0000 
   C  19    2.9074     2.1387     2.1348     1.4702     0.8250     1.4701 
   C  20    3.5608     2.7495     2.5228     1.7206     1.4270     2.2066 
   C  21    4.3124     3.5180     3.3426     2.5447     2.1799     2.8956 
   C  22    4.5038     3.7691     3.7649     3.0319     2.4726     3.0319 
   C  23    4.0011     3.3440     3.5117     2.8932     2.1770     2.5411 
   C  24    3.1795     2.5254     2.7441     2.2040     1.4244     1.7184 
  Cl  25    4.9875     4.1727     3.8769     3.0531     2.8552     3.6247 
   O  26    2.8098     2.3258     2.7814     2.4657     1.6439     1.5073 
   C  27    3.4538     3.0751     3.5894     3.2893     2.4660     2.2842 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8241     0.0000 
   C  21    1.4265     0.8242     0.0000 
   C  22    1.6476     1.4292     0.8260     0.0000 
   C  23    1.4241     1.6501     1.4319     0.8293     0.0000 
   C  24    0.8218     1.4283     1.6504     1.4305     0.8228     0.0000 
  Cl  25    2.1806     1.4282     0.8250     1.4297     2.1864     2.4754 
   O  26    1.4263     2.1815     2.4755     2.1850     1.4272     0.8251 
   C  27    2.1504     2.8139     2.9154     2.4061     1.5770     1.3863 

             Cl  25      O  26      C  27
              ---------------------------------
  Cl  25    0.0000 
   O  26    3.3005     0.0000 
   C  27    3.7190     0.8248     0.0000 



ATOMIC CHARGES
   C   1    0.0232624974
   C   2    0.0890336919
   N   3   -0.2179629147
   C   4    0.0909744536
   C   5    0.0458934102
   C   6    0.0270786196
   C   7   -0.0223486816
   C   8   -0.0042747681
   C   9   -0.0003226505
   C  10   -0.0000200246
   C  11   -0.0003226505
   C  12   -0.0042747681
   C  13    0.1292019107
   N  14   -0.2493582048
   N  15   -0.1676584201
   C  16    0.1217234244
   C  17    0.0425729543
   C  18    0.0966985009
   C  19    0.0378702539
   C  20    0.0145054225
   C  21    0.0578711202
   C  22    0.0145059684
   C  23    0.0377654527
   C  24    0.1387869771
  Cl  25   -0.0822418635
   O  26   -0.4714262861
   C  27    0.2524665746


BOND ANGLES
   2    1    6   C3   C3   C3    120.338
   1    2    3   C3   C3   N3    119.832
   2    3    4   C3   N3   C3    120.335
   3    4    5   N3   C3   C3    119.832
   4    5   13   C3   C3   C3    119.831
   6    5   13   C3   C3   C3    119.831
   4    5    6   C3   C3   C3    120.338
   1    6    7   C3   C3  Car    120.338
   5    6    7   C3   C3  Car    120.338
   1    6    5   C3   C3   C3    119.323
   6    7    8   C3  Car  Car    119.840
   6    7   12   C3  Car  Car    119.870
   8    7   12  Car  Car  Car    120.291
   7    8    9  Car  Car  Car    119.867
   8    9   10  Car  Car  Car    120.008
   9   10   11  Car  Car  Car    119.779
  10   11   12  Car  Car  Car    119.962
   7   12   11  Car  Car  Car    120.092
   5   13   14   C3   C3  Nar    119.999
  13   14   15   C3  Nar  Nar    126.326
  13   14   18   C3  Nar  Car    125.879
  15   14   18  Nar  Nar  Car    107.795
  14   15   16  Nar  Nar  Car    108.323
  15   16   17  Nar  Car  Car    107.999
  16   17   18  Car  Car  Car    107.992
  16   17   19  Car  Car  Car    126.004
  18   17   19  Car  Car  Car    126.004
  14   18   17  Nar  Car  Car    107.890
  17   19   20  Car  Car  Car    119.836
  17   19   24  Car  Car  Car    119.757
  20   19   24  Car  Car  Car    120.407
  19   20   21  Car  Car  Car    119.858
  20   21   22  Car  Car  Car    120.009
  20   21   25  Car  Car   Cl    119.997
  22   21   25  Car  Car   Cl    119.994
  21   22   23  Car  Car  Car    119.783
  22   23   24  Car  Car  Car    119.960
  19   24   23  Car  Car  Car    119.983
  23   24   26  Car  Car   O3    120.009
  19   24   26  Car  Car   O3    120.009
  24   26   27  Car   O3   C3    114.336


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


CHIRAL ATOMS
   4    5    6    1      0.026
   4    5    6    1      0.026