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

• ChemBase编号: 696551
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2nc3c(F)cccc3cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C24H28FN3O/c1-18-5-2-3-6-20(18)15-28-13-12-27(17-22(28)11-14-29)16-21-10-9-19-7-4-8-23(25)24(19)26-21/h2-10,22,29H,11-17H2,1H3
• InChIKey: CFIVWYOUHGDACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-fluoroquinolin-2-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-fluoroquinolin-2-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(8-fluoro-2-quinolinyl)methyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0410559
• LogD (pH = 7.4): 2.8086078
• Log P: 3.81111
• 摩尔折射率: 114.748 cm^3
• 极化性: 45.6534 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -2.68
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6