3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 36247
• 分子式: C13H22N2O4
• 平均质量: 270.32478
• 单一同位素质量: 270.15795719
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CC1)CCO)(C)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H22N2O4/c1-13(2)9(10(13)12(18)19)11(17)15-5-3-14(4-6-15)7-8-16/h9-10,16H,3-8H2,1-2H3,(H,18,19)
• InChIKey: AODQYMOBHVHVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-{[4-(2-Hydroxyethyl)piperazin-1-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027536
• PubChem SID: 160999554
• PubChem CID: 25219922

理论计算性质

• Acid pKa: 4.0994864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2698228
• LogD (pH = 7.4): -3.8374934
• Log P: -3.2871623
• 摩尔折射率: 69.2645 cm^3
• 极化性: 27.159048 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false