methyl 4-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 575650
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C17H18N4O4/c1-25-17(24)12-2-4-13(5-3-12)20-6-8-21(9-7-20)16(23)14-10-19-15(22)11-18-14/h2-5,10-11H,6-9H2,1H3,(H,19,22)
• InChIKey: YBRJVBDCDGXXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(5-hydroxypyrazine-2-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.694134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2542928
• LogD (pH = 7.4): 1.252184
• Log P: 1.2543527
• 摩尔折射率: 91.1123 cm^3
• 极化性: 33.853268 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.02
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4