2-[4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 739049
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H22N4O2/c1-14-12-15(2)22(3)19(25)18(14)20(26)24-10-8-23(9-11-24)17-7-5-4-6-16(17)13-21/h4-7,12H,8-11H2,1-3H3
• InChIKey: ZMYXOJQCDIDNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 2-{4-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5079569
• LogD (pH = 7.4): 1.5079604
• Log P: 1.5079606
• 摩尔折射率: 103.0032 cm^3
• 极化性: 37.719086 Å^3
• 极化表面积: 67.65 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.77
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 2