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tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate
tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate ID: AN-31139
CAS:162997-33-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)N1CCC(CC1)c1ccc(cc1)C#N)C(C)(C)C	22492960
FORMULA: C17H22N2O2
MASS: 286.3688
EXACT MASS: 286.1681280
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.7320     1.7320     0.0000 
   N   4    8.5440     8.5440     7.0000     0.0000 
   C   5    3.6055     3.6055     2.0000     5.0000     0.0000 
   C   6    3.0000     3.4641     1.7320     5.5678     1.0000     0.0000 
   C   7    3.4641     3.0000     1.7320     5.5678     1.0000     1.7320 
   C   8    2.0000     2.6457     1.0000     6.5574     1.7320     1.0000 
   C   9    2.6457     2.0000     1.0000     6.5574     1.7320     2.0000 
   C  10    4.5826     4.5826     3.0000     4.0000     1.0000     1.7320 
   C  11    1.0000     1.0000     1.0000     8.0000     3.0000     2.6457 
   C  12    5.2915     5.0000     3.6055     3.6055     1.7320     2.6457 
   C  13    5.0000     5.2915     3.6055     3.6055     1.7320     2.0000 
   C  14    1.0000     2.0000     2.6457     9.5394     4.5826     4.0000 
   C  15    6.2450     6.0000     4.5826     2.6457     2.6457     3.4641 
   C  16    6.0000     6.2450     4.5826     2.6457     2.6457     3.0000 
   C  17    2.0000     2.6457     3.6055    10.5357     5.5678     5.0000 
   C  18    1.4142     2.9093     3.1196     9.6815     4.8715     4.1231 
   C  19    1.4142     1.2393     2.5036     9.5009     4.5020     4.1231 
   C  20    6.5574     6.5574     5.0000     2.0000     3.0000     3.6055 
   C  21    7.5498     7.5498     6.0000     1.0000     4.0000     4.5826 
   H  22    4.0601     3.8242     2.3716     4.7206     0.6201     1.6200 
   H  23    3.5889     4.0760     2.3451     5.0342     1.0812     0.6200 
   H  24    2.9561     3.7220     2.0295     5.7988     1.5968     0.6200 
   H  25    3.7220     2.9561     2.0295     5.7988     1.5968     2.3451 
   H  26    4.0761     3.5889     2.3451     5.0342     1.0813     2.0295 
   H  27    2.1944     3.1512     1.5968     6.5606     2.0295     1.0812 
   H  28    1.4332     2.4059     1.0812     7.1642     2.3451     1.5967 
   H  29    2.4059     1.4332     1.0813     7.1642     2.3451     2.5068 
   H  30    3.1512     2.1944     1.5968     6.5606     2.0295     2.5068 
   H  31    5.2100     4.7206     3.4849     4.0601     1.8397     2.8292 
   H  32    4.7206     5.2100     3.4849     4.0601     1.8396     1.7732 
   H  33    6.7056     6.3328     5.0104     2.6009     3.1408     4.0130 
   H  34    6.3328     6.7055     5.0104     2.6008     3.1407     3.3533 
   H  35    1.9038     1.7777     3.1229    10.1209     5.1218     4.7270 
   H  36    1.9038     1.0063     2.6112     9.5299     4.5627     4.3156 
   H  37    1.0698     0.8248     1.8848     8.8810     3.8823     3.5248 
   H  38    1.0698     2.7583     2.6488     9.0739     4.3054     3.5248 
   H  39    1.9038     3.4980     3.5256     9.8199     5.1410     4.3156 
   H  40    1.9038     3.1762     3.6354    10.2906     5.4494     4.7270 
   H  41    2.0939     3.0874     3.8024    10.6046     5.6972     5.0383 
   H  42    2.6200     3.1407     4.2100    11.1537     6.1810     5.6200 
   H  43    2.0939     2.2883     3.5086    10.5029     5.5055     5.0383 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.6457     2.6457     0.0000 
   C  11    2.6457     1.7320     1.7320     4.0000     0.0000 
   C  12    2.0000     3.4641     3.0000     1.0000     4.5826     0.0000 
   C  13    2.6457     3.0000     3.4641     1.0000     4.5826     1.7320 
   C  14    4.3589     3.0000     3.4641     5.5678     1.7320     6.2450 
   C  15    3.0000     4.3589     4.0000     1.7320     5.5678     1.0000 
   C  16    3.4641     4.0000     4.3589     1.7320     5.5678     2.0000 
   C  17    5.2915     4.0000     4.3589     6.5574     2.6457     7.2111 
   C  18    4.8439     3.1623     4.0576     5.8079     2.3942     6.5927 
   C  19    4.0664     3.1623     3.0880     5.5016     1.5060     6.0445 
   C  20    3.6055     4.5826     4.5826     2.0000     6.0000     1.7320 
   C  21    4.5826     5.5678     5.5678     3.0000     7.0000     2.6457 
   H  22    0.8743     2.2901     1.8397     0.8743     3.3533     1.2346 
   H  23    2.0294     1.5967     2.5067     1.4155     3.2657     2.4059 
   H  24    2.3451     1.0812     2.5068     2.1829     2.8113     3.1512 
   H  25    0.6200     2.5068     1.0812     2.1829     2.8113     2.1944 
   H  26    0.6200     2.5068     1.5967     1.4156     3.2657     1.4332 
   H  27    2.5068     0.6200     2.3451     2.8113     2.1829     3.7220 
   H  28    2.5067     0.6200     2.0294     3.2657     1.4155     4.0760 
   H  29    1.5967     2.0295     0.6200     3.2657     1.4156     3.5889 
   H  30    1.0812     2.3451     0.6200     2.8113     2.1829     2.9561 
   H  31    1.7733     3.5192     2.7431     1.4158     4.4187     0.6201 
   H  32    2.8291     2.7431     3.5191     1.4157     4.4186     2.2900 
   H  33    3.3533     4.8708     4.3433     2.2901     5.9770     1.4158 
   H  34    4.0130     4.3433     4.8707     2.2900     5.9770     2.6199 
   H  35    4.6776     3.7556     3.6933     6.1215     2.1242     6.6603 
   H  36    4.0016     3.4095     3.0021     5.5514     1.6788     6.0010 
   H  37    3.4584     2.5815     2.4900     4.8818     0.8901     5.4296 
   H  38    4.3461     2.5815     3.6233     5.2246     2.0631     6.0339 
   H  39    5.2188     3.4095     4.4984     6.0357     2.9035     6.8728 
   H  40    5.3673     3.7556     4.5352     6.3982     2.8242     7.1616 
   H  41    5.5256     4.0478     4.6402     6.6677     2.9083     7.3846 
   H  42    5.8808     4.6200     4.9340     7.1725     3.2380     7.8144 
   H  43    5.1222     4.0478     4.1517     6.5047     2.5121     7.0878 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0000     0.0000 
   C  15    2.0000     7.2111     0.0000 
   C  16    1.0000     7.0000     1.7320     0.0000 
   C  17    7.0000     1.0000     8.1853     8.0000     0.0000 
   C  18    6.0828     1.0000     7.5142     7.0711     1.4142     0.0000 
   C  19    6.0828     1.0000     7.0382     7.0711     1.4142     2.0000 
   C  20    1.7320     7.5498     1.0000     1.0000     8.5440     7.7286 
   C  21    2.6457     8.5440     1.7320     1.7320     9.5394     8.7024 
   H  22    1.8397     5.0104     2.2146     2.6009     5.9770     5.3768 
   H  23    1.4332     4.5875     3.1021     2.4267     5.5866     4.6499 
   H  24    2.1944     3.9399     3.8917     3.1671     4.9303     3.9117 
   H  25    3.1512     4.5429     3.1671     3.8917     5.4242     5.1306 
   H  26    2.4059     4.9779     2.4267     3.1022     5.9114     5.4468 
   H  27    2.9561     3.1671     4.5429     3.9399     4.1528     3.1320 
   H  28    3.5889     2.4267     4.9779     4.5875     3.4240     2.5426 
   H  29    4.0761     3.1022     4.5875     4.9779     3.9317     3.8094 
   H  30    3.7220     3.8917     3.9399     4.5429     4.7287     4.5641 
   H  31    2.2901     6.1257     1.4158     2.6200     7.0643     6.5622 
   H  32    0.6200     5.7153     2.6199     1.4158     6.7115     5.7088 
   H  33    2.6200     7.6540     0.6201     2.2901     8.6142     8.0077 
   H  34    1.4158     7.3297     2.2900     0.6200     8.3273     7.3247 
   H  35    6.6951     1.1766     7.6551     7.6853     1.0698     2.0939 
   H  36    6.2149     1.6200     7.0009     7.1850     1.9038     2.6200 
   H  37    5.4721     1.1766     6.4219     6.4579     1.9038     2.0939 
   H  38    5.4721     1.1766     6.9403     6.4579     1.9038     0.6200 
   H  39    6.2149     1.6200     7.7612     7.1850     1.9038     0.6200 
   H  40    6.6951     1.1766     8.0950     7.6853     1.0698     0.6200 
   H  41    7.0274     1.1766     8.3386     8.0240     0.6200     1.0698 
   H  42    7.6200     1.6200     8.7923     8.6200     0.6200     1.9038 
   H  43    7.0274     1.1766     8.0769     8.0240     0.6200     1.9038 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.5012     0.0000 
   C  21    8.5011     1.0000     0.0000 
   H  22    4.8269     2.7431     3.7289     0.0000 
   H  23    4.7402     3.1102     4.0630     1.6309     0.0000 
   H  24    4.2124     3.8982     4.8385     2.2129     0.7971     0.0000 
   H  25    4.1174     3.8982     4.8385     1.3134     2.6462     2.9532 
   H  26    4.6788     3.1102     4.0630     0.5869     2.1561     2.6463 
   H  27    3.5003     4.6339     5.5908     2.6367     1.5278     0.7846 
   H  28    2.7042     5.1957     6.1774     2.8867     2.1652     1.5278 
   H  29    2.5952     5.1957     6.1774     2.4530     3.0556     2.9499 
   H  30    3.3853     4.6339     5.5908     1.9444     2.9498     3.0556 
   H  31    5.8298     2.2901     3.1408     1.2346     2.7169     3.3947 
   H  32    5.8939     2.2900     3.1407     2.1302     1.1541     1.7992 
   H  33    7.4193     1.4158     1.8397     2.6457     3.6870     4.4691 
   H  34    7.4698     1.4157     1.8396     3.1644     2.7467     3.4185 
   H  35    0.6200     8.1211     9.1210     5.4449     5.3419     4.7911 
   H  36    0.6200     7.5378     8.5334     4.8149     4.9352     4.4862 
   H  37    0.6200     6.8813     7.8811     4.2093     4.1438     3.6472 
   H  38    2.0939     7.1286     8.0979     4.8302     4.0402     3.2954 
   H  39    2.6200     7.9013     8.8561     5.6811     4.7940     4.0211 
   H  40    2.0939     8.3316     9.3089     5.9380     5.2619     4.5291 
   H  41    1.9038     8.6289     9.6155     6.1521     5.5975     4.8923 
   H  42    1.9038     9.1610    10.1570     6.5813     6.2062     5.5460 
   H  43    1.0698     8.5036     9.5032     5.8625     5.6443     5.0447 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    3.0556     2.9499     0.0000 
   H  28    2.9498     3.0556     0.7971     0.0000 
   H  29    1.5278     2.1652     2.6463     2.1561     0.0000 
   H  30    0.7846     1.5278     2.9532     2.6462     0.7971     0.0000 
   H  31    1.7992     1.1541     3.8679     4.1067     3.2887     2.5833 
   H  32    3.3946     2.7169     2.5834     3.2887     4.1067     3.8678 
   H  33    3.4185     2.7467     5.0943     5.4857     4.9034     4.2029 
   H  34    4.4690     3.6870     4.2029     4.9034     5.4857     5.0942 
   H  35    4.7078     5.2876     4.0608     3.2703     3.1807     3.9621 
   H  36    3.9588     4.5940     3.8254     3.0332     2.4390     3.1906 
   H  37    3.5370     4.0735     2.9636     2.1679     2.0303     2.8269 
   H  38    4.6777     4.9366     2.5180     1.9625     3.4494     4.1667 
   H  39    5.5545     5.8054     3.2675     2.7976     4.3066     5.0359 
   H  40    5.6155     5.9779     3.7480     3.1380     4.2301     5.0069 
   H  41    5.7194     6.1433     4.1077     3.4417     4.2724     5.0646 
   H  42    5.9894     6.5001     4.7670     4.0430     4.4811     5.2763 
   H  43    5.1867     5.7375     4.2881     3.5172     3.6650     4.4543 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6200     3.2400     0.0000 
   H  34    3.2400     1.6200     2.8059     0.0000 
   H  35    6.4363     6.4945     8.0309     8.0776     0.0000 
   H  36    5.7269     6.0851     7.3388     7.6216     0.8768     0.0000 
   H  37    5.2264     5.2978     6.8093     6.8643     1.2400     0.8768 
   H  38    6.0325     5.0911     7.4460     6.7060     2.3532     2.6924 
   H  39    6.8921     5.7922     8.2801     7.3898     2.6924     3.2400 
   H  40    7.1065     6.3270     8.5774     7.9435     2.0000     2.6924 
   H  41    7.2871     6.6905     8.7979     8.3104     1.6640     2.4531 
   H  42    7.6540     7.3297     9.2138     8.9461     1.4142     2.2910 
   H  43    6.8902     6.7893     8.4720     8.3901     0.5374     1.4142 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.0000     0.0000 
   H  39    2.6924     0.8768     0.0000 
   H  40    2.3532     1.2400     0.8768     0.0000 
   H  41    2.2910     1.6640     1.4142     0.5374     0.0000 
   H  42    2.4531     2.4531     2.2910     1.4142     0.8768     0.0000 
   H  43    1.6640     2.2910     2.4531     1.6640     1.2400     0.8768 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   O   1   -0.4445314452
   O   2   -0.2262375528
   N   3   -0.2673842496
   N   4   -0.1908691522
   C   5   -0.0130094683
   C   6   -0.0301554384
   C   7   -0.0301554384
   C   8    0.0183467082
   C   9    0.0183467082
   C  10   -0.0440980131
   C  11    0.4033615979
   C  12   -0.0570906451
   C  13   -0.0570906451
   C  14    0.1067898903
   C  15   -0.0440862653
   C  16   -0.0440862653
   C  17   -0.0253133083
   C  18   -0.0253133083
   C  19   -0.0253133083
   C  20    0.0517917894
   C  21    0.0991535666
   H  22    0.0349773146
   H  23    0.0286186292
   H  24    0.0286186292
   H  25    0.0286186292
   H  26    0.0286186292
   H  27    0.0465638410
   H  28    0.0465638410
   H  29    0.0465638410
   H  30    0.0465638410
   H  31    0.0620745713
   H  32    0.0620745713
   H  33    0.0630416578
   H  34    0.0630416578
   H  35    0.0267782877
   H  36    0.0267782877
   H  37    0.0267782877
   H  38    0.0267782877
   H  39    0.0267782877
   H  40    0.0267782877
   H  41    0.0267782877
   H  42    0.0267782877
   H  43    0.0267782877


BOND ANGLES
  11    1   14   C2   O3   C3    120.001
   8    3    9   C3  Nam   C3    119.999
   8    3   11   C3  Nam   C2    120.001
   9    3   11   C3  Nam   C2    120.001
   6    5    7   C3   C3   C3    119.999
   6    5   10   C3   C3  Car    120.001
   6    5   22   C3   C3   HC    179.974
   7    5   10   C3   C3  Car    120.001
   7    5   22   C3   C3   HC     59.998
  10    5   22  Car   C3   HC     60.003
   5    6    8   C3   C3   C3    120.001
   5    6   23   C3   C3   HC     79.995
   5    6   24   C3   C3   HC    160.002
   8    6   23   C3   C3   HC    160.004
   8    6   24   C3   C3   HC     79.997
  23    6   24   HC   C3   HC     80.007
   5    7    9   C3   C3   C3    120.001
   5    7   25   C3   C3   HC    160.002
   5    7   26   C3   C3   HC     80.004
   9    7   25   C3   C3   HC     79.997
   9    7   26   C3   C3   HC    159.996
  25    7   26   HC   C3   HC     79.999
   3    8    6  Nam   C3   C3    120.001
   3    8   27  Nam   C3   HC    160.002
   3    8   28  Nam   C3   HC     79.995
   6    8   27   C3   C3   HC     79.997
   6    8   28   C3   C3   HC    160.004
  27    8   28   HC   C3   HC     80.007
   3    9    7  Nam   C3   C3    120.001
   3    9   29  Nam   C3   HC     80.004
   3    9   30  Nam   C3   HC    160.002
   7    9   29   C3   C3   HC    159.996
   7    9   30   C3   C3   HC     79.997
  29    9   30   HC   C3   HC     79.999
   5   10   12   C3  Car  Car    120.001
   5   10   13   C3  Car  Car    120.001
  12   10   13  Car  Car  Car    119.999
   1   11    2   O3   C2   O2    119.999
   1   11    3   O3   C2  Nam    120.001
   2   11    3   O2   C2  Nam    120.001
  10   12   15  Car  Car  Car    120.001
  10   12   31  Car  Car   HC    120.002
  15   12   31  Car  Car   HC    119.997
  10   13   16  Car  Car  Car    120.001
  10   13   32  Car  Car   HC    119.998
  16   13   32  Car  Car   HC    120.002
   1   14   17   O3   C3   C3    179.974
   1   14   18   O3   C3   C3     90.000
   1   14   19   O3   C3   C3     90.000
  17   14   18   C3   C3   C3     90.000
  17   14   19   C3   C3   C3     90.000
  18   14   19   C3   C3   C3    179.974
  12   15   20  Car  Car  Car    120.001
  12   15   33  Car  Car   HC    119.997
  20   15   33  Car  Car   HC    120.002
  13   16   20  Car  Car  Car    120.001
  13   16   34  Car  Car   HC    120.002
  20   16   34  Car  Car   HC    119.998
  14   17   41   C3   C3   HC     90.000
  14   17   42   C3   C3   HC    179.974
  14   17   43   C3   C3   HC     90.000
  41   17   42   HC   C3   HC     90.000
  41   17   43   HC   C3   HC    179.974
  42   17   43   HC   C3   HC     90.000
  14   18   38   C3   C3   HC     90.000
  14   18   39   C3   C3   HC    179.974
  14   18   40   C3   C3   HC     90.000
  38   18   39   HC   C3   HC     90.000
  38   18   40   HC   C3   HC    179.974
  39   18   40   HC   C3   HC     90.000
  14   19   35   C3   C3   HC     90.000
  14   19   36   C3   C3   HC    179.974
  14   19   37   C3   C3   HC     90.000
  35   19   36   HC   C3   HC     90.000
  35   19   37   HC   C3   HC    179.974
  36   19   37   HC   C3   HC     90.000
  15   20   16  Car  Car  Car    119.999
  15   20   21  Car  Car   C1    120.001
  16   20   21  Car  Car   C1    120.001
   4   21   20   N1   C1  Car    179.974


TORSION ANGLES
  14    1   11    2      0.026
  14    1   11    3    179.974
  11    1   14   17    180.000
  11    1   14   18    179.974
  11    1   14   19      0.026
   9    3    8    6      0.026
   9    3    8   27    179.974
   9    3    8   28    179.974
  11    3    8    6    179.974
  11    3    8   27      0.026
  11    3    8   28      0.026
   8    3    9    7      0.026
   8    3    9   29    179.974
   8    3    9   30    179.974
  11    3    9    7    179.974
  11    3    9   29      0.026
  11    3    9   30      0.026
   8    3   11    1      0.026
   8    3   11    2    179.974
   9    3   11    1    179.974
   9    3   11    2      0.026
   7    5    6    8      0.026
   7    5    6   23    179.974
   7    5    6   24    179.974
  10    5    6    8    179.974
  10    5    6   23      0.026
  10    5    6   24      0.026
  22    5    6    8      0.026
  22    5    6   23    179.974
  22    5    6   24    179.974
   6    5    7    9      0.026
   6    5    7   25    179.974
   6    5    7   26    179.974
  10    5    7    9    179.974
  10    5    7   25      0.026
  10    5    7   26      0.026
  22    5    7    9    179.974
  22    5    7   25      0.026
  22    5    7   26      0.026
   6    5   10   12    179.974
   6    5   10   13      0.026
   7    5   10   12      0.026
   7    5   10   13    179.974
  22    5   10   12      0.026
  22    5   10   13    179.974
   5    6    8    3      0.026
   5    6    8   27    179.974
   5    6    8   28    179.974
  23    6    8    3    179.974
  23    6    8   27      0.026
  23    6    8   28      0.026
  24    6    8    3    179.974
  24    6    8   27      0.026
  24    6    8   28      0.026
   5    7    9    3      0.026
   5    7    9   29    179.974
   5    7    9   30    179.974
  25    7    9    3    179.974
  25    7    9   29      0.026
  25    7    9   30      0.026
  26    7    9    3    179.974
  26    7    9   29      0.026
  26    7    9   30      0.026
   5   10   12   15    179.974
   5   10   12   31      0.026
  13   10   12   15      0.026
  13   10   12   31    179.974
   5   10   13   16    179.974
   5   10   13   32      0.026
  12   10   13   16      0.026
  12   10   13   32    179.974
  10   12   15   20      0.026
  10   12   15   33    179.974
  31   12   15   20    179.974
  31   12   15   33      0.026
  10   13   16   20      0.026
  10   13   16   34    179.974
  32   13   16   20    179.974
  32   13   16   34      0.026
   1   14   17   41    180.000
   1   14   17   42    180.000
   1   14   17   43    180.000
  18   14   17   41      0.026
  18   14   17   42    180.000
  18   14   17   43    179.974
  19   14   17   41    179.974
  19   14   17   42    180.000
  19   14   17   43      0.026
   1   14   18   38      0.026
   1   14   18   39    180.000
   1   14   18   40    179.974
  17   14   18   38    179.974
  17   14   18   39    180.000
  17   14   18   40      0.026
  19   14   18   38    180.000
  19   14   18   39    180.000
  19   14   18   40    180.000
   1   14   19   35    179.974
   1   14   19   36    180.000
   1   14   19   37      0.026
  17   14   19   35      0.026
  17   14   19   36    180.000
  17   14   19   37    179.974
  18   14   19   35    180.000
  18   14   19   36    180.000
  18   14   19   37    180.000
  12   15   20   16      0.026
  12   15   20   21    179.974
  33   15   20   16    179.974
  33   15   20   21      0.026
  13   16   20   15      0.026
  13   16   20   21    179.974
  34   16   20   15    179.974
  34   16   20   21      0.026
  15   20   21    4    180.000
  16   20   21    4    180.000