6-(2-fluoro-5-methoxyphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 840674
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c2ncc(C(=O)NCCCc3ncccc3)cc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(cn1)C(=O)NCCCc1ccccn1)F
• InChI: InChI=1S/C21H20FN3O2/c1-27-17-8-9-19(22)18(13-17)20-10-7-15(14-25-20)21(26)24-12-4-6-16-5-2-3-11-23-16/h2-3,5,7-11,13-14H,4,6,12H2,1H3,(H,24,26)
• InChIKey: PIAKRSVUPZCSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-5-methoxyphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2-fluoro-5-methoxyphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2-fluoro-5-methoxyphenyl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.819919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9144428
• LogD (pH = 7.4): 2.9613085
• Log P: 2.9619427
• 摩尔折射率: 100.7079 cm^3
• 极化性: 39.603214 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.36
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7