1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 123455
• 分子式: C14H24N2O3
• 平均质量: 268.35196
• 单一同位素质量: 268.17869264
• SMILES: C(=O)(N1CCN(CC1)C)CC1(C(=O)O)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C14H24N2O3/c1-15-7-9-16(10-8-15)12(17)11-14(13(18)19)5-3-2-4-6-14/h2-11H2,1H3,(H,18,19)
• InChIKey: UZJAHRBQOUKFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
• 别名: 1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)cyclohexanecarboxylic acid

登记号

• PubChem SID: 162217808
• PubChem CID: 39036127

理论计算性质

• Acid pKa: 4.3073773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4167618
• LogD (pH = 7.4): -1.815025
• Log P: -1.4225613
• 摩尔折射率: 72.279 cm^3
• 极化性: 28.330757 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