2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 850029
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(c1ncccc1O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H30N4O3/c26-18-6-3-9-22-19(18)21(28)24-13-7-17(8-14-24)25-12-4-5-16(15-25)20(27)23-10-1-2-11-23/h3,6,9,16-17,26H,1-2,4-5,7-8,10-15H2
• InChIKey: VTGYSTBOGDWAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.4705467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6344332
• LogD (pH = 7.4): -0.07513433
• Log P: 0.14134817
• 摩尔折射率: 107.2174 cm^3
• 极化性: 41.069286 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.12
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3