2-[1-(2,2-dimethylpropyl)-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 369806
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H30FN3O/c1-21(2,3)15-25-10-9-24(14-19(25)8-11-26)13-18-6-4-16-12-17(22)5-7-20(16)23-18/h4-7,12,19,26H,8-11,13-15H2,1-3H3
• InChIKey: LZPBGXQURXPHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(6-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): 0.1149073
• LogD (pH = 7.4): 1.7946212
• Log P: 3.1955194
• 摩尔折射率: 103.2365 cm^3
• 极化性: 41.64308 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: -2.23
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6