1-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 412337
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(nc(cc1O)CN1CCN(C(=O)C)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H18FN3O2/c1-11(21)20-6-4-19(5-7-20)10-13-9-16(22)14-8-12(17)2-3-15(14)18-13/h2-3,8-9H,4-7,10H2,1H3,(H,18,22)
• InChIKey: FMNHEPSGIKAYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-[(4-acetylpiperazin-1-yl)methyl]-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.940551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8436746
• LogD (pH = 7.4): 1.0618123
• Log P: 1.0669197
• 摩尔折射率: 80.5184 cm^3
• 极化性: 32.093384 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2