2,2-dimethyl-3-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 36164
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CC1)c1ccccc1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-17(2)13(14(17)16(21)22)15(20)19-10-8-18(9-11-19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,21,22)
• InChIKey: ZBUDMDXRASMIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
• 别名: 2,2-Dimethyl-3-[(4-phenylpiperazin-1-yl)carbonyl]-cyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027512
• PubChem SID: 160999471
• PubChem CID: 25219897

理论计算性质

• Acid pKa: 4.4685497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.524071
• LogD (pH = 7.4): -1.2064924
• Log P: 1.4086082
• 摩尔折射率: 83.4707 cm^3
• 极化性: 32.00244 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