4-methyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 583643
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-5-3-4-6-16(14)13-23-7-9-24(10-8-23)20(26)18-12-22-19(25)17(11-21)15(18)2/h3-6,12H,7-10,13H2,1-2H3,(H,22,25)
• InChIKey: BEDXUGMVSPKHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-5-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.838101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5731599
• LogD (pH = 7.4): 0.56014544
• Log P: 0.51587605
• 摩尔折射率: 100.6996 cm^3
• 极化性: 37.87743 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 0.69
• LOG S: -2.61
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3