N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 508247
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCO)cc(c(nc1)C)C
• Canonical SMILES: OCCN(C(=O)c1cnc(c(c1)C)C)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2O2/c1-12-9-15(10-19-13(12)2)17(22)20(7-8-21)11-14-5-3-4-6-16(14)18/h3-6,9-10,21H,7-8,11H2,1-2H3
• InChIKey: SQANQNDFZLOHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5,6-dimethylpyridine-3-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.57295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8004913
• LogD (pH = 7.4): 1.8743949
• Log P: 1.8754305
• 摩尔折射率: 83.5269 cm^3
• 极化性: 31.202532 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.71
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5