4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 737975
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-18(22-13-14)21(27)8-10-24(11-9-21)20(26)16-12-19(25)23-17-5-3-2-4-15(16)17/h2-7,13,16,27H,8-12H2,1H3,(H,23,25)
• InChIKey: ALUWDWAXIQMFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.225461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9090836
• LogD (pH = 7.4): 1.02594
• Log P: 1.0276736
• 摩尔折射率: 102.7802 cm^3
• 极化性: 38.92904 Å^3
• 极化表面积: 82.53 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: 0.67
• LOG S: -2.44
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2