N-(4-methoxy-2-methylphenyl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide

• ChemBase ID: 469550
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-19-17-22(32-2)11-12-23(19)27-25(30)14-10-20-7-6-16-28(18-20)26(31)15-13-24(29)21-8-4-3-5-9-21/h3-5,8-9,11-12,17,20H,6-7,10,13-16,18H2,1-2H3,(H,27,30)
• InChIKey: JIAOJLAZNVNBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-[1-(4-oxo-4-phenylbutanoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.570452
• LogD (pH = 7.4): 3.5704522
• Log P: 3.5704522
• Molar Refractivity: 126.2324 cm^3
• Polarizability: 48.032078 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -5.44
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8