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

• ChemBase编号: 427693
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C20H22N4O3/c1-13-12-23(17-6-4-5-7-18(17)27-3)8-9-24(13)20(26)16-10-15(11-21)19(25)22-14(16)2/h4-7,10,13H,8-9,12H2,1-3H3,(H,22,25)
• InChIKey: WLJFOTLBUJILDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8751373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0871891
• LogD (pH = 7.4): 0.6055063
• Log P: 1.1034001
• 摩尔折射率: 103.9634 cm^3
• 极化性: 38.266968 Å^3
• 极化表面积: 85.67 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: 0.51
• LOG S: -2.57
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3