2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 380742
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H19N3O3/c1-12-4-5-14(19-11-12)17(23)6-9-20(10-7-17)16(22)15-13(21)3-2-8-18-15/h2-5,8,11,21,23H,6-7,9-10H2,1H3
• InChIKey: RWSYNQVGRDFJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5265985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3095846
• LogD (pH = 7.4): 1.1942769
• Log P: 1.4337516
• 摩尔折射率: 85.1206 cm^3
• 极化性: 32.453945 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: 0.51
• LOG S: -1.92
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2