3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 650669
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H25N3O3/c1-13-6-7-17(22-12-13)21(27)8-10-24(11-9-21)20(26)18-14(2)23-15-4-3-5-16(25)19(15)18/h6-7,12,23,27H,3-5,8-11H2,1-2H3
• InChIKey: OQUAPQJZLVKGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.890656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1519667
• LogD (pH = 7.4): 1.2688116
• Log P: 1.2705569
• 摩尔折射率: 103.8773 cm^3
• 极化性: 38.899086 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.83
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2