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4-(Piperidine-4-carbonyl)-benzonitrile 1HCl salt
4-(Piperidine-4-carbonyl)-benzonitrile 1HCl salt ID: B204114
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1C(=O)c1ccc(cc1)C#N	
FORMULA: C13H14N2O
MASS: 214.2631
EXACT MASS: 214.1106131
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4350     0.0000 
   N   3    0.7534     0.4350     0.0000 
   C   4    0.8700     0.7534     0.4350     0.0000 
   C   5    0.7534     0.8700     0.7534     0.4350     0.0000 
   C   6    0.4350     0.7534     0.8700     0.7534     0.4350     0.0000 
   C   7    0.7534     1.1509     1.3050     1.1509     0.7534     0.4350 
   C   8    1.1509     1.5069     1.5684     1.3050     0.8700     0.7534 
   C   9    1.3049     1.5684     1.5069     1.1509     0.7534     0.8700 
   C  10    1.7399     1.9934     1.8961     1.5069     1.1509     1.3049 
   C  11    1.9933     2.3017     2.2602     1.8960     1.5068     1.5683 
   C  12    1.8960     2.2602     2.3017     1.9933     1.5683     1.5068 
   C  13    1.5068     1.8960     1.9933     1.7399     1.3049     1.1508 
   O  14    0.9645     1.3987     1.6759     1.6234     1.2686     0.8700 
   C  15    2.4220     2.7168     2.6466     2.2611     1.8967     1.9935 
   N  16    3.6618     3.9329     3.8141     3.4012     3.0837     3.2294 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.4350     0.0000 
   C   9    0.7534     0.4350     0.0000 
   C  10    1.1508     0.7534     0.4350     0.0000 
   C  11    1.3049     0.8699     0.7533     0.4349     0.0000 
   C  12    1.1508     0.7533     0.8699     0.7533     0.4350     0.0000 
   C  13    0.7533     0.4349     0.7533     0.8699     0.7534     0.4350 
   O  14    0.5466     0.8325     1.2432     1.5835     1.6176     1.3282 
   C  15    1.7397     1.3047     1.1513     0.7543     0.4348     0.7521 
   N  16    2.9896     2.5546     2.3677     1.9395     1.6847     1.9387 

              C  13      O  14      C  15      N  16
              --------------------------------------------
   C  13    0.0000 
   O  14    0.8958     0.0000 
   C  15    1.1499     2.0355     0.0000 
   N  16    2.3670     3.2625     1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.0265226725
   C   2    0.0891408219
   N   3   -0.2180260841
   C   4    0.0891408219
   C   5    0.0265226725
   C   6    0.0647908880
   C   7    0.1727044833
   C   8    0.0347288476
   C   9    0.0035289921
   C  10    0.0103671525
   C  11    0.0684500822
   C  12    0.0103671525
   C  13    0.0035289921
   O  14   -0.2913500459
   C  15    0.1004132101
   N  16   -0.1908306591


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3   N3    120.001
   2    3    4   C3   N3   C3    119.997
   3    4    5   N3   C3   C3    120.001
   4    5    6   C3   C3   C3    120.001
   1    6    5   C3   C3   C3    119.997
   5    6    7   C3   C3   C2    120.001
   1    6    7   C3   C3   C2    120.001
   6    7    8   C3   C2  Car    120.001
   6    7   14   C3   C2   O2    124.452
   8    7   14  Car   C2   O2    115.547
   7    8    9   C2  Car  Car    119.997
   7    8   13   C2  Car  Car    120.001
   9    8   13  Car  Car  Car    120.001
   8    9   10  Car  Car  Car    119.997
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    120.001
  10   11   15  Car  Car   C1    120.292
  12   11   15  Car  Car   C1    119.706
  11   12   13  Car  Car  Car    119.997
   8   13   12  Car  Car  Car    120.001
  11   15   16  Car   C1   N1    179.708


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