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4-(Piperidin-4-yloxy)-benzonitrile 1HCl salt
4-(Piperidin-4-yloxy)-benzonitrile 1HCl salt ID: B204102
CAS:224178-67-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1Oc1ccc(cc1)C#N	
FORMULA: C12H14N2O
MASS: 202.2524
EXACT MASS: 202.1106131
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 
   O   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 
   C  14    2.4244     2.7194     2.6492     2.2637     1.8993     1.9960 
   N  15    1.6527     2.0612     2.1940     1.9651     1.5311     1.3339 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   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 
   C  14    1.7420     1.3070     1.1539     0.7569     0.4371     0.7535 
   N  15    0.9109     0.6672     1.0051     1.0924     0.9009     0.4965 

              C  13      C  14      N  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.1517     0.0000 
   N  15    0.2518     1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.0623413541
   C   2    0.0924093139
   N   3   -0.2177990600
   C   4    0.0924093139
   C   5    0.0623413541
   C   6    0.1687807017
   O   7   -0.4790745012
   C   8    0.1384155098
   C   9    0.0375836838
   C  10    0.0133881313
   C  11    0.0686472424
   C  12    0.0133881313
   C  13    0.0375836838
   C  14    0.1004157899
   N  15   -0.1908306489


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   O3    120.001
   1    6    7   C3   C3   O3    120.001
   6    7    8   C3   O3  Car    120.001
   7    8    9   O3  Car  Car    119.997
   7    8   13   O3  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   14  Car  Car   C1    120.449
  12   11   14  Car  Car   C1    119.550
  11   12   13  Car  Car  Car    119.997
   8   13   12  Car  Car  Car    120.001
  11   14   15  Car   C1   N1     30.449


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
   1    6    7    8    179.974
   6    7    8    9      0.026
   6    7    8   13    179.974
   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   14    179.974
  10   11   12   13      0.026
  14   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   14   15    179.974
  12   11   14   15      0.026
   6    1    2    3      0.026