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

• ChemBase编号: 657035
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.285778
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0874982
• LogD (pH = 7.4): 2.0874982
• Log P: 2.0874982
• 摩尔折射率: 99.1106 cm^3
• 极化性: 37.200607 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4