4-(4-methoxyphenyl)-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide

• ChemBase ID: 745536
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(CC(NC(=O)CCC(=O)c2ccc(cc2)OC)CCC1)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-29-22-11-9-20(10-12-22)23(27)13-14-24(28)25-21-8-5-16-26(18-21)17-15-19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3,(H,25,28)
• InChIKey: QTDRPTJEGMNKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide
• Synonyms: 4-(4-methoxyphenyl)-4-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9933605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87325287
• LogD (pH = 7.4): 2.5946083
• Log P: 3.1121616
• Molar Refractivity: 115.1341 cm^3
• Polarizability: 44.681652 Å^3
• Polar Surface Area: 58.64 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: 4.17
• LOG S: -3.79
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8