2-(4-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 792180
• 分子式: C24H28ClN3O
• 平均质量: 409.95162
• 单一同位素质量: 409.19209021
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(N(CC1)C)CCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc2cccc(c2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C24H28ClN3O/c1-17-5-3-6-18-13-20(15-28-11-10-27(2)22(16-28)9-12-29)24(26-23(17)18)19-7-4-8-21(25)14-19/h3-8,13-14,22,29H,9-12,15-16H2,1-2H3
• InChIKey: IZPKBHYCBIMNRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.4635568
• LogD (pH = 7.4): 3.1674
• Log P: 4.4995832
• 摩尔折射率: 120.0102 cm^3
• 极化性: 49.279907 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.12
• LOG S: -3.85
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1