2-{1-cyclopentyl-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 379102
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(CN(Cc2nc3c(OC)cccc3cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H31N3O2/c1-27-21-8-4-5-17-9-10-18(23-22(17)21)15-24-12-13-25(19-6-2-3-7-19)20(16-24)11-14-26/h4-5,8-10,19-20,26H,2-3,6-7,11-16H2,1H3
• InChIKey: IMYRBJQKZOPMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59523565
• LogD (pH = 7.4): 0.9770873
• Log P: 2.6275442
• 摩尔折射率: 107.7542 cm^3
• 极化性: 43.808933 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -1.94
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5