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2-(piperidin-4-yl)isoindolin-1-one
2-(piperidin-4-yl)isoindolin-1-one
ID: BP-11590
Supplier:BroadPharm

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SMILES:N1(C(=O)c2c(C1)cccc2)C1CCNCC1	
FORMULA: C13H16N2O
MASS: 216.2789
EXACT MASS: 216.1262631
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5991     0.0000 
   C   3    0.6025     0.9708     0.0000 
   C   4    0.9724     0.5996     0.9727     0.0000 
   C   5    0.9724     0.9693     0.6009     0.6000     0.0000 
   C   6    0.6000     1.0695     1.0714     1.5542     1.5542     0.0000 
   O   7    1.0673     0.6009     1.5531     1.0696     1.5521     1.3035 
   N   8    1.7959     2.2037     2.2046     2.7374     2.7374     1.1959 
   C   9    1.0398     1.6065     1.2545     2.0011     1.8383     0.6010 
   C  10    1.0378     1.2545     1.6066     1.8378     1.9994     0.5975 
   C  11    1.5615     1.0937     1.5380     0.5974     1.0377     2.1279 
   C  12    1.5840     2.1049     1.8503     2.5563     2.4309     1.0363 
   C  13    1.5826     1.8503     2.1050     2.4306     2.5549     1.0342 
   C  14    1.5615     1.5350     1.0933     1.0377     0.5974     2.1279 
   C  15    1.9853     1.6188     1.7908     1.0375     1.1985     2.5800 
   C  16    1.9853     1.7890     1.6193     1.1985     1.0375     2.5800 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    2.2277     0.0000 
   C   9    1.9022     1.0363     0.0000 
   C  10    1.1944     1.0342     1.0375     0.0000 
   C  11    1.3535     3.2926     2.5960     2.3431     0.0000 
   C  12    2.2901     0.6010     0.5959     1.1965     3.1441     0.0000 
   C  13    1.7472     0.5975     1.1965     0.5959     2.9387     1.0375 
   C  14    2.0885     3.2926     2.3429     2.5942     1.2000     2.9386 
   C  15    1.9478     3.7704     2.9779     2.8707     0.6011     3.5545 
   C  16    2.2492     3.7704     2.8710     2.9767     1.0399     3.4654 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    3.1426     0.0000 
   C  15    3.4652     1.0399     0.0000 
   C  16    3.5535     0.6011     0.6000     0.0000 



ATOMIC CHARGES
   N   1   -0.2735111972
   C   2    0.2489573468
   C   3    0.1205064033
   C   4    0.0512347994
   C   5    0.0020522083
   C   6    0.0788179369
   O   7   -0.2699080560
   N   8   -0.2179344964
   C   9    0.0386677617
   C  10    0.0386677617
   C  11    0.0042514391
   C  12    0.0904018227
   C  13    0.0904018227
   C  14   -0.0024677050
   C  15    0.0001274683
   C  16   -0.0002653161


BOND ANGLES
   2    1    3   C2  Nam   C3    107.778
   2    1    6   C2  Nam   C3    126.229
   3    1    6   C3  Nam   C3    125.993
   1    2    4  Nam   C2  Car    108.429
   1    2    7  Nam   C2   O2    125.589
   4    2    7  Car   C2   O2    125.982
   1    3    5  Nam   C3  Car    107.811
   2    4   11   C2  Car  Car    132.055
   2    4    5   C2  Car  Car    107.800
   5    4   11  Car  Car  Car    120.145
   3    5   14   C3  Car  Car    131.674
   3    5    4   C3  Car  Car    108.182
   4    5   14  Car  Car  Car    120.145
   1    6    9  Nam   C3   C3    119.944
   1    6   10  Nam   C3   C3    120.140
   9    6   10   C3   C3   C3    119.917
  12    8   13   C3   N3   C3    119.917
   6    9   12   C3   C3   C3    119.944
   6   10   13   C3   C3   C3    120.140
   4   11   15  Car  Car  Car    119.917
   8   12    9   N3   C3   C3    119.944
   8   13   10   N3   C3   C3    120.140
   5   14   16  Car  Car  Car    119.917
  11   15   16  Car  Car  Car    119.939
  14   16   15  Car  Car  Car    119.939


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