2,2-dimethyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

• ChemBase编号: 36250
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(c2ccc(cc2)C)CC1)(C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O3/c1-12-4-6-13(7-5-12)19-8-10-20(11-9-19)16(21)14-15(17(22)23)18(14,2)3/h4-7,14-15H,8-11H2,1-3H3,(H,22,23)
• InChIKey: HCMIPXKMTIFCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
• 别名: 2,2-Dimethyl-3-{[4-(4-methylphenyl)piperazin-1-yl] carbonyl}cyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027539
• PubChem SID: 160999557
• PubChem CID: 25219925

理论计算性质

• Acid pKa: 3.5329998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.033187
• LogD (pH = 7.4): -0.6825097
• Log P: 1.7464199
• 摩尔折射率: 88.5119 cm^3
• 极化性: 33.76288 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