2-(4-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 554207
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1c(c(cc2c1cc(cc2)F)CN1CCN(CC1)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C23H26FN3O/c1-17-2-4-18(5-3-17)23-20(14-19-6-7-21(24)15-22(19)25-23)16-27-10-8-26(9-11-27)12-13-28/h2-7,14-15,28H,8-13,16H2,1H3
• InChIKey: QAAGHWKTBFEHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[7-fluoro-2-(4-methylphenyl)-3-quinolinyl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0914353
• LogD (pH = 7.4): 2.8528352
• Log P: 3.9185138
• 摩尔折射率: 110.8862 cm^3
• 极化性: 45.197044 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.5
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5