1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 675010
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(C(=O)N2CC(C(=O)N)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H19N3O3/c1-8-6-11(13(19)16-9(8)2)14(20)17-5-3-4-10(7-17)12(15)18/h6,10H,3-5,7H2,1-2H3,(H2,15,18)(H,16,19)
• InChIKey: CRELMXIJKYWEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxamide
• 别名: 1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8879778
• LogD (pH = 7.4): -0.8880721
• Log P: -0.887976
• 摩尔折射率: 75.8864 cm^3
• 极化性: 28.245935 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.5
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 2