2-{4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 748171
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c12nc(cc(c1cccc2C)CN1CC(N(CC1)C)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H27N3O/c1-14-5-4-6-18-16(11-15(2)20-19(14)18)12-22-9-8-21(3)17(13-22)7-10-23/h4-6,11,17,23H,7-10,12-13H2,1-3H3
• InChIKey: ZGCKCDVSNOITSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(2,8-dimethyl-4-quinolinyl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0510582
• LogD (pH = 7.4): 0.66771674
• Log P: 1.9938332
• 摩尔折射率: 95.0327 cm^3
• 极化性: 38.20369 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -1.66
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4