5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one

• ChemBase编号: 783154
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnccn1
• InChI: InChI=1S/C17H18N4O2/c1-12-3-5-14(6-4-12)21-10-13(2)20(11-16(21)22)17(23)15-9-18-7-8-19-15/h3-9,13H,10-11H2,1-2H3
• InChIKey: KCVZZKQVORMDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(2-pyrazinylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.281501
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7565662
• LogD (pH = 7.4): 0.7565664
• Log P: 0.75656646
• 摩尔折射率: 85.2128 cm^3
• 极化性: 32.424244 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.93
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2