3-fluoro-N-[2-(pyridin-3-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 624056
• 分子式: C13H12FN3O
• 平均质量: 245.2522832
• 单一同位素质量: 245.09644024
• SMILES: c1(C(=O)NCCc2cnccc2)c(F)cncc1
• Canonical SMILES: O=C(c1ccncc1F)NCCc1cccnc1
• InChI: InChI=1S/C13H12FN3O/c14-12-9-16-6-4-11(12)13(18)17-7-3-10-2-1-5-15-8-10/h1-2,4-6,8-9H,3,7H2,(H,17,18)
• InChIKey: KKVTZNYRTAYMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(pyridin-3-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-[2-(pyridin-3-yl)ethyl]pyridine-4-carboxamide
• 别名: 3-fluoro-N-(2-pyridin-3-ylethyl)isonicotinamide

理论计算性质

JChem

• Log P: 0.7680536
• 摩尔折射率: 65.3033 cm^3
• 极化性: 24.33329 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.505127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6771303
• LogD (pH = 7.4): 0.7667447

Provided by Chembridge

• Log P: -0.26
• LOG S: -0.78
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1