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

• ChemBase编号: 552614
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(c2c(NC(=O)c3c(nccc3)OC)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: COc1ncccc1C(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C20H24N4O3/c1-13-6-3-4-11-24(13)17-9-8-14(18(21)25)12-16(17)23-19(26)15-7-5-10-22-20(15)27-2/h5,7-10,12-13H,3-4,6,11H2,1-2H3,(H2,21,25)(H,23,26)
• InChIKey: CUGWVWIJZKLNCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.383135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5088637
• LogD (pH = 7.4): 2.5098143
• Log P: 2.5098698
• 摩尔折射率: 106.2791 cm^3
• 极化性: 38.86939 Å^3
• 极化表面积: 97.55 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.58
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5