6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 818635
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ncc(cc3)O)CC2)CCC1)N1CCCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H30N4O3/c26-18-5-6-19(22-14-18)21(28)24-12-7-17(8-13-24)25-11-3-4-16(15-25)20(27)23-9-1-2-10-23/h5-6,14,16-17,26H,1-4,7-13,15H2
• InChIKey: IUGTWJWLYSDIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 6-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.785831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5388112
• LogD (pH = 7.4): -0.9376005
• Log P: -0.5276599
• 摩尔折射率: 107.2174 cm^3
• 极化性: 41.067173 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: 0.92
• LOG S: -2.8
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3