2-[4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 764784
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(C#N)cccc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H20N4O3/c1-12-8-16(19(26)22-14(12)3)20(27)23-11-18(25)24(10-13(23)2)17-7-5-4-6-15(17)9-21/h4-8,13H,10-11H2,1-3H3,(H,22,26)
• InChIKey: LMYUEHDQRIBRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.002145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56744456
• LogD (pH = 7.4): 0.56734985
• Log P: 0.56744605
• 摩尔折射率: 101.4855 cm^3
• 极化性: 37.795013 Å^3
• 极化表面积: 93.51 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.6
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 2