3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 271546
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C1(C(=O)N2CCN(CC2)CCO)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C15H22N2O4/c18-8-7-16-3-5-17(6-4-16)14(19)12-10-1-2-11(9-10)13(12)15(20)21/h1-2,10-13,18H,3-9H2,(H,20,21)
• InChIKey: ROYMUXAWZLOZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD01534220
• PubChem SID: 164327456
• PubChem CID: 3244451

理论计算性质

• Acid pKa: 4.055629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.240758
• LogD (pH = 7.4): -3.804399
• Log P: -3.2552
• 摩尔折射率: 77.8544 cm^3
• 极化性: 29.855804 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 192 - 194°C
• 疏水性(logP): -1.578

产品相关信息

• 纯度: 95%