2-[4-(6,8-dimethylquinolin-4-yl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 650930
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c12c(N3CC(N(CC3)C3CCN(CC3)C)CCO)ccnc1c(cc(c2)C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C23H34N4O/c1-17-14-18(2)23-21(15-17)22(4-8-24-23)26-11-12-27(20(16-26)7-13-28)19-5-9-25(3)10-6-19/h4,8,14-15,19-20,28H,5-7,9-13,16H2,1-3H3
• InChIKey: MAHUNNGYNADBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6,8-dimethylquinolin-4-yl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6,8-dimethylquinolin-4-yl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(6,8-dimethyl-4-quinolinyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3299673
• LogD (pH = 7.4): -0.11752346
• Log P: 2.5693376
• 摩尔折射率: 116.8194 cm^3
• 极化性: 45.96334 Å^3
• 极化表面积: 42.84 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: 3.11
• LOG S: -3.64
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4