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

• ChemBase编号: 465223
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-13-6-4-5-7-18(13)23-8-9-24(14(2)12-23)20(26)17-10-16(11-21)19(25)22-15(17)3/h4-7,10,14H,8-9,12H2,1-3H3,(H,22,25)
• InChIKey: XFMVYMZXOTYBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.875482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7502275
• LogD (pH = 7.4): 1.2765266
• Log P: 1.7744929
• 摩尔折射率: 102.5414 cm^3
• 极化性: 37.497543 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 0.96
• LOG S: -2.84
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2