N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 498960
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)NCCN2CC(C(=O)N)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15-19(18(9-10-23-15)16-6-3-2-4-7-16)21(27)24-11-13-25-12-5-8-17(14-25)20(22)26/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H2,22,26)(H,24,27)
• InChIKey: YJWLWUOJZDMCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.727413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7266262
• LogD (pH = 7.4): 0.11577792
• Log P: 1.0492053
• 摩尔折射率: 105.6731 cm^3
• 极化性: 41.72298 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.71
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6