N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 787406
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2cc(nc(c2)C)C)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H24N4O2/c1-11-8-14(9-12(2)19-11)16(22)18-5-7-20-6-3-4-13(10-20)15(17)21/h8-9,13H,3-7,10H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: NDCVSWZFSIXXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.401456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1702898
• LogD (pH = 7.4): -1.3362048
• Log P: -0.4666499
• 摩尔折射率: 85.1284 cm^3
• 极化性: 32.544197 Å^3
• 极化表面积: 88.32 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: -0.52
• LOG S: -2.29
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5