7-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]quinolin-8-ol

• ChemBase编号: 378776
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)c(c2ncccc2cc1)O
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C20H25N3O3/c24-16-4-2-10-23(13-16)15-7-11-22(12-8-15)20(26)17-6-5-14-3-1-9-21-18(14)19(17)25/h1,3,5-6,9,15-16,24-25H,2,4,7-8,10-13H2
• InChIKey: IKGCTKLQVOBBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]quinolin-8-ol
• IUPAC传统名: 7-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]quinolin-8-ol
• 别名: 1'-[(8-hydroxy-7-quinolinyl)carbonyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.7064342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4832822
• LogD (pH = 7.4): 0.053928237
• Log P: 0.3395844
• 摩尔折射率: 99.7866 cm^3
• 极化性: 39.488422 Å^3
• 极化表面积: 76.9 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: 0.98
• LOG S: -2.05
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2