5-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 745651
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H20N4O4/c21-6-3-12-10-20(16(23)14-8-18-15(22)9-17-14)5-4-19(12)11-13-2-1-7-24-13/h1-2,7-9,12,21H,3-6,10-11H2,(H,18,22)
• InChIKey: DIUFBXBWILJRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}pyrazin-2-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 102.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.694094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.271683
• LogD (pH = 7.4): -0.45979103
• Log P: -0.42589995
• 摩尔折射率: 86.4199 cm^3
• 极化性: 32.838974 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5