2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 377742
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H28FN3O/c1-15(2)12-24-9-8-23(14-19(24)7-10-25)13-18-5-3-16-11-17(21)4-6-20(16)22-18/h3-6,11,15,19,25H,7-10,12-14H2,1-2H3
• InChIKey: OEMNORAJYIFWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[(6-fluoro-2-quinolinyl)methyl]-1-isobutyl-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): -0.3448013
• LogD (pH = 7.4): 1.2822123
• Log P: 2.8175187
• 摩尔折射率: 98.8384 cm^3
• 极化性: 39.798504 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: 3.64
• LOG S: -1.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5