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

• ChemBase ID: 427796
• Molecular Formular: C24H28ClN3O3
• Molecular Mass: 441.95042
• Monoisotopic Mass: 441.18191945
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C24H28ClN3O3/c1-17(29)27-21-9-4-8-19(14-21)24(31)28-13-5-6-18(16-28)11-12-23(30)26-15-20-7-2-3-10-22(20)25/h2-4,7-10,14,18H,5-6,11-13,15-16H2,1H3,(H,26,30)(H,27,29)
• InChIKey: ANHIHCFQXQEBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(3-acetamidobenzoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(3-acetamidobenzoyl)piperidin-3-yl]propanamide
• Synonyms: 3-{1-[3-(acetylamino)benzoyl]-3-piperidinyl}-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.038434
• LogD (pH = 7.4): 3.0384343
• Log P: 3.0384343
• Molar Refractivity: 123.4101 cm^3
• Polarizability: 46.565353 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -5.91
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7