3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 779516
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-29-21-9-2-5-18(13-21)15-25-22(27)11-10-17-6-4-12-26(16-17)23(28)19-7-3-8-20(24)14-19/h2-3,5,7-9,13-14,17H,4,6,10-12,15-16H2,1H3,(H,25,27)
• InChIKey: XVNDMELGKNDEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(3-chlorobenzoyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6430526
• LogD (pH = 7.4): 3.6430528
• Log P: 3.6430528
• Molar Refractivity: 115.0103 cm^3
• Polarizability: 44.194084 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -5.53
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6