7-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]quinolin-8-ol

• ChemBase编号: 511694
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(c2ncccc2cc1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-4-7-17(23-13-14)21(27)8-11-24(12-9-21)20(26)16-6-5-15-3-2-10-22-18(15)19(16)25/h2-7,10,13,25,27H,8-9,11-12H2,1H3
• InChIKey: GENODKCVSISJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]quinolin-8-ol
• IUPAC传统名: 7-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]quinolin-8-ol
• 别名: 7-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 7.766398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2971735
• LogD (pH = 7.4): 2.266329
• Log P: 2.4232283
• 摩尔折射率: 101.5708 cm^3
• 极化性: 39.938435 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.23
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2