N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 691524
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: C(=O)(c1c(nccc1)NC)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CNc1ncccc1C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C15H16FN3O2/c1-9(10-5-6-13(20)12(16)8-10)19-15(21)11-4-3-7-18-14(11)17-2/h3-9,20H,1-2H3,(H,17,18)(H,19,21)
• InChIKey: VLHPLSDCGNKNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 8.395647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3061671
• LogD (pH = 7.4): 2.4821305
• Log P: 2.5273101
• 摩尔折射率: 79.6122 cm^3
• 极化性: 28.826536 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.39
• LOG S: -3.62
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4