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

• ChemBase编号: 36243
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(c2c(F)cccc2)CC1)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c1-17(2)13(14(17)16(22)23)15(21)20-9-7-19(8-10-20)12-6-4-3-5-11(12)18/h3-6,13-14H,7-10H2,1-2H3,(H,22,23)
• InChIKey: JNDLTSPAFDKPHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027532
• PubChem SID: 160999550
• PubChem CID: 25219918

理论计算性质

• Acid pKa: 4.1325355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50484645
• LogD (pH = 7.4): -1.1906164
• Log P: 1.8876125
• 摩尔折射率: 83.6871 cm^3
• 极化性: 31.72323 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