2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 525836
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C22H31N3O2/c1-16-5-4-6-17-13-18(15-27)22(23-21(16)17)24-10-11-25(19-7-2-3-8-19)20(14-24)9-12-26/h4-6,13,19-20,26-27H,2-3,7-12,14-15H2,1H3
• InChIKey: FHYYTMMKFKMMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.66019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15121451
• LogD (pH = 7.4): 1.8788635
• Log P: 3.2109196
• 摩尔折射率: 109.8697 cm^3
• 极化性: 43.2609 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.99
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5