N-[(2-chlorophenyl)methyl]-3-[1-(pyridin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 325786
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(c2ccncc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)c1ccncc1
• InChI: InChI=1S/C20H24ClN3O/c21-19-6-2-1-5-17(19)14-23-20(25)8-7-16-4-3-13-24(15-16)18-9-11-22-12-10-18/h1-2,5-6,9-12,16H,3-4,7-8,13-15H2,(H,23,25)
• InChIKey: DCPFPQWHGVQAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(pyridin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(pyridin-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-(1-pyridin-4-ylpiperidin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4100628
• LogD (pH = 7.4): 2.552824
• Log P: 3.3931031
• Molar Refractivity: 101.947 cm^3
• Polarizability: 39.074467 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.52
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6