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

• ChemBase ID: 603439
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-29-20-11-9-18(10-12-20)23(28)26-14-4-5-17(16-26)8-13-22(27)25-15-19-6-2-3-7-21(19)24/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,25,27)
• InChIKey: XTCZKENQCRFUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6430523
• LogD (pH = 7.4): 3.6430528
• Log P: 3.6430528
• Molar Refractivity: 115.0103 cm^3
• Polarizability: 44.195217 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: 3.51
• LOG S: -5.31
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6