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

• ChemBase编号: 36248
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1)(C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-12(22)13-4-6-14(7-5-13)20-8-10-21(11-9-20)17(23)15-16(18(24)25)19(15,2)3/h4-7,15-16H,8-11H2,1-3H3,(H,24,25)
• InChIKey: FZWNPMUVSOWXSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027537
• PubChem SID: 160999555
• PubChem CID: 25219923

理论计算性质

• Acid pKa: 4.2567587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03172486
• LogD (pH = 7.4): -1.6955447
• Log P: 1.3025581
• 摩尔折射率: 93.8735 cm^3
• 极化性: 35.75392 Å^3
• 极化表面积: 77.92 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