3-fluoro-N-(quinolin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 824477
• 分子式: C16H12FN3O
• 平均质量: 281.2843832
• 单一同位素质量: 281.09644024
• SMILES: c1(C(=O)NCc2cc3c(nc2)cccc3)c(F)cncc1
• Canonical SMILES: O=C(c1ccncc1F)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C16H12FN3O/c17-14-10-18-6-5-13(14)16(21)20-9-11-7-12-3-1-2-4-15(12)19-8-11/h1-8,10H,9H2,(H,20,21)
• InChIKey: IVRHICZTWISBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(quinolin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-(quinolin-3-ylmethyl)pyridine-4-carboxamide
• 别名: 3-fluoro-N-(quinolin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.427579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8352916
• LogD (pH = 7.4): 1.8544652
• Log P: 1.8547194
• 摩尔折射率: 76.6265 cm^3
• 极化性: 29.956732 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.25
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3