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

• ChemBase编号: 693516
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(N2CCN(Cc3c(C(=O)O)cccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C16H18N4O3/c21-15-14(17-5-6-18-15)20-9-7-19(8-10-20)11-12-3-1-2-4-13(12)16(22)23/h1-6H,7-11H2,(H,18,21)(H,22,23)
• InChIKey: IPSBOGBMEGMVMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.282001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1213477
• LogD (pH = 7.4): -2.2163703
• Log P: -2.1229458
• 摩尔折射率: 85.4524 cm^3
• 极化性: 32.15476 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.7
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4