1-(2-Aminomethyl-piperidin-1-yl)-tetradecan-1-one

ID: ALA97997

PubChem CID: 15072976

Max Phase: Preclinical

Molecular Formula: C20H40N2O

Molecular Weight: 324.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N1CCCCC1CN

Standard InChI:  InChI=1S/C20H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(23)22-17-14-13-15-19(22)18-21/h19H,2-18,21H2,1H3

Standard InChI Key:  SIMKRJJNARLOTA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.5042   -1.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1917   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2250   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  2  0
  5  1  1  0
  6  8  1  0
  7  2  1  0
  8  3  1  0
  9  3  1  0
 10  7  1  0
 11 13  1  0
 12  5  1  0
 13 19  1  0
 14 21  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 10  1  0
 21 20  1  0
 22 11  1  0
 23 12  1  0
  9 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA97997

   1-[2-(Aminomethyl)piperidin-1-yl]tetradecan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 324.55

Molecular Weight (Monoisotopic): 324.3141

AlogP: 5.03

#Rotatable Bonds: 13

Polar Surface Area: 46.33

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.18

CX LogP: 5.12

CX LogD: 3.36

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.48

Np Likeness Score: -0.20

References

1. Shearer BG, Sullivan JP, Carter JP, Mathew RM, Waid P, Connor JR, Patch RJ, Burch RM..  (1991)  Substituted 2-(aminomethyl)piperidines: a novel class of selective protein kinase C inhibitors.,  34  (9): [PMID:1895309] [10.1021/jm00113a038]

Source

Source(1):

• Scientific Literature