N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(3-methoxyphenyl)acetamide

• ChemBase ID: 622375
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: N1(CC(NC(=O)Cc2cc(OC)ccc2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-26-20-6-2-4-17(12-20)13-21(25)23-19-5-3-11-24(15-19)14-16-7-9-18(22)10-8-16/h2,4,6-10,12,19H,3,5,11,13-15H2,1H3,(H,23,25)
• InChIKey: XPPGISPQSRBRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(3-methoxyphenyl)acetamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(3-methoxyphenyl)acetamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(3-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9398994
• LogD (pH = 7.4): 3.4534545
• Log P: 3.6827831
• Molar Refractivity: 105.1954 cm^3
• Polarizability: 41.033306 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -4.14
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5