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1-Benzyl-piperidine-3,3,5,5-d4-4-one
1-Benzyl-piperidine-3,3,5,5-d4-4-one ID: CHH15520
CAS:88227-09-2
Supplier:ChemiK Co.,Ltd.

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SMILES:N1(CC(C(=O)C(C1)([2H])[2H])([2H])[2H])Cc1ccccc1	
FORMULA: C12H11D4NO
MASS: 193.2782
EXACT MASS: 193.1404711
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.9241     0.0000 
   C   3    1.6007     0.9242     0.0000 
   C   4    1.8483     1.6008     0.9242     0.0000 
   C   5    1.6007     1.8484     1.6008     0.9242     0.0000 
   C   6    0.9242     1.6008     1.8484     1.6008     0.9242     0.0000 
   H   7    2.5160     2.6245     2.1044     1.1881     0.9242     1.8204 
   H   8    2.1044     2.6245     2.5160     1.8203     0.9242     1.1882 
   H   9    2.5160     1.8204     0.9242     1.1882     2.1045     2.6246 
   H  10    2.1043     1.1881     0.9241     1.8203     2.5160     2.6245 
   O  11    2.7726     2.4452     1.6008     0.9242     1.6008     2.4453 
   C  12    0.9242     1.6007     2.4452     2.7726     2.4452     1.6007 
   C  13    1.6008     2.4452     3.2015     3.3322     2.7726     1.8483 
   C  14    1.8484     2.7726     3.3322     3.2015     2.4452     1.6007 
   C  15    2.7727     3.6968     4.2352     4.0285     3.2015     2.4452 
   C  16    3.3323     4.2352     4.8904     4.8023     4.0285     3.2015 
   C  17    3.2016     4.0285     4.8023     4.8904     4.2352     3.3322 
   C  18    2.4453     3.2015     4.0285     4.2352     3.6968     2.7726 

              H   7      H   8      H   9      H  10      O  11      C  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    1.1881     0.0000 
   H   9    2.2330     3.0084     0.0000 
   H  10    3.0084     3.4210     1.1881     0.0000 
   O  11    1.2307     2.3062     1.2307     2.3061     0.0000 
   C  12    3.3693     2.7475     3.3693     2.7474     3.6968     0.0000 
   C  13    3.6548     2.7662     4.1148     3.6232     4.2352     0.9242 
   C  14    3.2156     2.1528     4.1820     3.9480     4.0285     1.6008 
   C  15    3.8611     2.7019     5.0627     4.8712     4.8023     2.4452 
   C  16    4.7426     3.6032     5.7633     5.4232     5.6217     2.7727 
   C  17    5.0507     4.0000     5.7148     5.1915     5.7717     2.4453 
   C  18    4.5762     3.6516     4.9514     4.3371     5.1457     1.6008 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.9242     0.0000 
   C  15    1.6008     0.9242     0.0000 
   C  16    1.8484     1.6008     0.9242     0.0000 
   C  17    1.6008     1.8484     1.6008     0.9242     0.0000 
   C  18    0.9242     1.6008     1.8484     1.6008     0.9242     0.0000 




ATOMIC CHARGES
   N   1   -0.2693478185
   C   2    0.0712633277
   C   3    0.0280216076
   C   4    0.1371211224
   C   5    0.0280216076
   C   6    0.0712633277
   H   7    0.0360889294
   H   8    0.0360889294
   H   9    0.0360889294
   H  10    0.0360889294
   O  11   -0.2972782571
   C  12    0.0991326538
   C  13   -0.0061417867
   C  14   -0.0029175377
   C  15   -0.0002787537
   C  16   -0.0000189196
   C  17   -0.0002787537
   C  18   -0.0029175377


BOND ANGLES
   2    1    6   C3   N3   C3    120.009
   2    1   12   C3   N3   C3    119.998
   6    1   12   C3   N3   C3    119.993
   1    2    3   N3   C3   C3    119.998
   2    3    4   C3   C3   C2    119.999
   2    3    9   C3   C3    D    160.001
   2    3   10   C3   C3    D     80.002
   4    3    9   C2   C3    D     80.000
   4    3   10   C2   C3    D    159.998
   9    3   10    D   C3    D     79.999
   3    4    5   C3   C2   C3    119.999
   3    4   11   C3   C2   O2    119.999
   5    4   11   C3   C2   O2    120.001
   4    5    6   C2   C3   C3    120.001
   4    5    7   C2   C3    D     79.999
   4    5    8   C2   C3    D    159.995
   6    5    7   C3   C3    D    160.000
   6    5    8   C3   C3    D     80.003
   7    5    8    D   C3    D     79.997
   1    6    5   N3   C3   C3    119.993
   1   12   13   N3   C3  Car    120.001
  12   13   14   C3  Car  Car    119.999
  12   13   18   C3  Car  Car    120.001
  14   13   18  Car  Car  Car    119.999
  13   14   15  Car  Car  Car    119.999
  14   15   16  Car  Car  Car    120.001
  15   16   17  Car  Car  Car    119.999
  16   17   18  Car  Car  Car    119.999
  13   18   17  Car  Car  Car    120.001


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