N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 725489
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc(c1)C)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2O2/c1-12-9-15(10-13(2)19-12)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: FVZPGSPLOFGAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2,6-dimethylpyridine-4-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4222599
• LogD (pH = 7.4): 1.4924054
• Log P: 1.4933792
• 摩尔折射率: 83.0772 cm^3
• 极化性: 31.202517 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: 1.43
• LOG S: -2.63
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5