2-{4-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 648654
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H22N4O3/c1-14(2)17-9-8-16(20(27)23(17)3)21(28)24-10-11-25(19(26)13-24)18-7-5-4-6-15(18)12-22/h4-9,14H,10-11,13H2,1-3H3
• InChIKey: XDDNPKOBIZZBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-[4-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259619
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0186808
• LogD (pH = 7.4): 1.0186809
• Log P: 1.018681
• 摩尔折射率: 106.677 cm^3
• 极化性: 39.631653 Å^3
• 极化表面积: 84.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.98
• 极化表面积: 86.41 Å^2
• 可自由旋转的化学键: 3