2-[1-(2,2-dimethylpropyl)-4-[(8-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 326901
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1(C(CN(Cc2nc3c(F)cccc3cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H30FN3O/c1-21(2,3)15-25-11-10-24(14-18(25)9-12-26)13-17-8-7-16-5-4-6-19(22)20(16)23-17/h4-8,18,26H,9-15H2,1-3H3
• InChIKey: IFSAHUHLNAPKOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12309419
• LogD (pH = 7.4): 1.8064933
• Log P: 3.1955194
• 摩尔折射率: 103.2365 cm^3
• 极化性: 41.649303 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: 4.04
• LOG S: -2.08
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6