1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 768216
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H18FN3O2/c17-13-3-1-2-12-14(21)8-11(19-15(12)13)9-20-6-4-10(5-7-20)16(18)22/h1-3,8,10H,4-7,9H2,(H2,18,22)(H,19,21)
• InChIKey: JHMNFFYFMWRIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.973733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09500221
• LogD (pH = 7.4): 1.1475413
• Log P: 1.2590737
• 摩尔折射率: 80.4012 cm^3
• 极化性: 32.09948 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.38
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3