1-(4-methoxyphenyl)-3-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one

• ChemBase编号: 827664
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C18H20N4O3/c1-12-10-20-16(11-19-12)18(24)21-8-9-22(17(23)13(21)2)14-4-6-15(25-3)7-5-14/h4-7,10-11,13H,8-9H2,1-3H3
• InChIKey: USVGICZTUBVMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(5-methyl-2-pyrazinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.311906
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36903173
• LogD (pH = 7.4): 0.36903316
• Log P: 0.3690332
• 摩尔折射率: 91.3014 cm^3
• 极化性: 34.960697 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.0
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3