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

• ChemBase编号: 644766
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)CN(C(=O)c2cc(=O)n(cc2)CC)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C20H20N4O3/c1-3-22-9-8-15(10-18(22)25)20(27)23-13-19(26)24(12-14(23)2)17-7-5-4-6-16(17)11-21/h4-10,14H,3,12-13H2,1-2H3
• InChIKey: PRPMLNBDKOACKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248059
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5503063
• LogD (pH = 7.4): 0.5503068
• Log P: 0.55030686
• 摩尔折射率: 100.9546 cm^3
• 极化性: 37.795013 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: 0.3
• LOG S: -3.69
• 极化表面积: 86.41 Å^2
• 可自由旋转的化学键: 3