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

• ChemBase编号: 551247
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-4-3-5-16(10-14)13-23-6-8-24(9-7-23)20(26)18-11-17(12-21)19(25)22-15(18)2/h3-5,10-11H,6-9,13H2,1-2H3,(H,22,25)
• InChIKey: BILNWKAKQVBHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.696662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46226448
• LogD (pH = 7.4): 0.51881415
• Log P: 0.521964
• 摩尔折射率: 102.2367 cm^3
• 极化性: 37.87721 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