2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 615329
• 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)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H30FN3O/c1-16(2)7-9-25-11-10-24(15-20(25)8-12-26)14-19-5-3-17-13-18(22)4-6-21(17)23-19/h3-6,13,16,20,26H,7-12,14-15H2,1-2H3
• InChIKey: QVGWKVRJGMPNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-fluoro-2-quinolinyl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0011489369
• LogD (pH = 7.4): 1.6114805
• Log P: 3.1841335
• 摩尔折射率: 103.5164 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: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -2.52
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6