N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 565910
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(c2c(NC(=O)c3ncccc3O)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1c1ccc(cc1NC(=O)c1ncccc1O)C(=O)N
• InChI: InChI=1S/C19H22N4O3/c1-12-5-2-3-10-23(12)15-8-7-13(18(20)25)11-14(15)22-19(26)17-16(24)6-4-9-21-17/h4,6-9,11-12,24H,2-3,5,10H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: BUFFDFVGGRSSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2620687
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1471686
• LogD (pH = 7.4): 1.7934968
• Log P: 2.1553686
• 摩尔折射率: 101.1113 cm^3
• 极化性: 36.96471 Å^3
• 极化表面积: 108.55 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: 4
• 质子供体: 3
• Log P: 3.74
• LOG S: -4.98
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4