4-hydroxy-4-(5-methylpyridin-2-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 314783
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-2-5-17(21-12-13)20(27)6-8-24(9-7-20)19(26)22-15-3-4-16-14(10-15)11-18(25)23-16/h2-5,10,12,27H,6-9,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: HZEIPXBRFHUFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(5-methylpyridin-2-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(5-methylpyridin-2-yl)-N-(2-oxo-1,3-dihydroindol-5-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-4-(5-methylpyridin-2-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.836487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.952878
• LogD (pH = 7.4): 1.0697333
• Log P: 1.0714679
• 摩尔折射率: 103.6568 cm^3
• 极化性: 38.22299 Å^3
• 极化表面积: 94.56 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: 3
• Log P: -0.25
• LOG S: -2.97
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 2