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

• ChemBase编号: 333866
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H22FN3O/c1-20-7-8-21(12-16(20)6-9-22)11-15-4-2-13-10-14(18)3-5-17(13)19-15/h2-5,10,16,22H,6-9,11-12H2,1H3
• InChIKey: CZKBJSXLIMPTMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96527123
• LogD (pH = 7.4): 0.80585426
• Log P: 1.5732155
• 摩尔折射率: 85.0942 cm^3
• 极化性: 34.26624 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -1.14
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4