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

• ChemBase编号: 739476
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)C)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-11-10-13(14(21)18(5)12(11)2)15(22)19-6-8-20(9-7-19)16(23)17(3)4/h10H,6-9H2,1-5H3
• InChIKey: DVAFBCGKIKBLLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8985555
• LogD (pH = 7.4): -0.8985549
• Log P: -0.8985549
• 摩尔折射率: 89.5244 cm^3
• 极化性: 33.063778 Å^3
• 极化表面积: 64.17 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: 0
• Log P: -0.19
• LOG S: -2.68
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1