N-[4-(3-methoxyphenyl)phenyl]-1-(2-oxopropanoyl)piperidine-3-carboxamide

• ChemBase ID: 591638
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)C(=O)C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C(=O)C
• InChI: InChI=1S/C22H24N2O4/c1-15(25)22(27)24-12-4-6-18(14-24)21(26)23-19-10-8-16(9-11-19)17-5-3-7-20(13-17)28-2/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3,(H,23,26)
• InChIKey: XAYCTJUDRHQVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(2-oxopropanoyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(2-oxopropanoyl)piperidine-3-carboxamide
• Synonyms: N-(3'-methoxybiphenyl-4-yl)-1-pyruvoylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8591576
• LogD (pH = 7.4): 2.8591576
• Log P: 2.8591576
• Molar Refractivity: 107.7099 cm^3
• Polarizability: 42.109158 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.54
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5