2-(4-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 356818
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(N2CCN(Cc3ccc(OCC(=O)O)cc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C17H20N4O4/c22-15(23)12-25-14-3-1-13(2-4-14)11-20-7-9-21(10-8-20)16-17(24)19-6-5-18-16/h1-6H,7-12H2,(H,19,24)(H,22,23)
• InChIKey: BRUGBLYKLWHDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[4-(3-oxo-4H-pyrazin-2-yl)piperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2461176
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.46602
• LogD (pH = 7.4): -2.6848323
• Log P: -2.4675765
• 摩尔折射率: 90.744 cm^3
• 极化性: 34.72411 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.45
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6