3-methoxy-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 657035
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3/c1-15-6-3-7-16(12-15)17-8-4-10-21(13-17)19(23)14-22-11-5-9-18(25-2)20(22)24/h3,5-7,9,11-12,17H,4,8,10,13-14H2,1-2H3
• InChIKey: KTFHHKONFSDORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 3-methoxy-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.285778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0874982
• LogD (pH = 7.4): 2.0874982
• Log P: 2.0874982
• Molar Refractivity: 99.1106 cm^3
• Polarizability: 37.200607 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -3.95
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4