4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 656390
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: C(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C17H21FN4O2/c1-20(2)17(24)22-7-5-21(6-8-22)11-13-10-16(23)14-9-12(18)3-4-15(14)19-13/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,23)
• InChIKey: FOOOTEVNLRPXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.940485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0029483
• LogD (pH = 7.4): 1.1765753
• Log P: 1.1807263
• 摩尔折射率: 88.9885 cm^3
• 极化性: 35.075706 Å^3
• 极化表面积: 59.91 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: 1.93
• LOG S: -3.27
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2