3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 682004
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O5/c1-12-4-6-15(19(24)21-12)20(25)22-8-2-3-14(10-22)18(23)13-5-7-16-17(9-13)27-11-26-16/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,21,24)
• InChIKey: RGXRJRNEGZIJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[3-(1,3-benzodioxol-5-ylcarbonyl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0530753
• LogD (pH = 7.4): 1.0529065
• Log P: 1.0530778
• 摩尔折射率: 99.3662 cm^3
• 极化性: 37.309097 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 3