1-(2-chlorophenyl)-5-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one

• ChemBase编号: 487412
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: N1(C(=O)CN(C(=O)c2ncc(nc2)C)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1cnc(cn1)C)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-11-7-20-14(8-19-11)17(24)21-10-16(23)22(9-12(21)2)15-6-4-3-5-13(15)18/h3-8,12H,9-10H2,1-2H3
• InChIKey: NZPJJVPKJASLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-5-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• 别名: 1-(2-chlorophenyl)-5-methyl-4-[(5-methyl-2-pyrazinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.246781
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9785585
• LogD (pH = 7.4): 0.97855985
• Log P: 0.9785599
• 摩尔折射率: 89.5679 cm^3
• 极化性: 34.342724 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: 1.26
• LOG S: -2.79
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2