N,N-dimethyl-4-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 788388
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)C)C)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-10-11(2)13(14(21)17-12(10)3)15(22)19-6-8-20(9-7-19)16(23)18(4)5/h6-9H2,1-5H3,(H,17,21)
• InChIKey: VUEUHAYZTNGOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.285089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8788709
• LogD (pH = 7.4): -0.87891984
• Log P: -0.8788697
• 摩尔折射率: 88.9097 cm^3
• 极化性: 33.063778 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.89
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1