3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 36241
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-4-14-5-7-15(8-6-14)11(16)9-10(12(17)18)13(9,2)3/h9-10H,4-8H2,1-3H3,(H,17,18)
• InChIKey: UGBXREDCGDEDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-[(4-Ethylpiperazin-1-yl)carbonyl]-2,2-dimethylcyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027530
• PubChem SID: 160999548
• PubChem CID: 25219916

理论计算性质

• Acid pKa: 4.1000743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3879273
• LogD (pH = 7.4): -2.7077804
• Log P: -2.393737
• 摩尔折射率: 67.7208 cm^3
• 极化性: 26.497253 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 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