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

• ChemBase编号: 124739
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C(=O)(N1CCN(CC1)C)CC1(C(=O)O)CCCCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CCCCCC1)C(=O)O
• InChI: InChI=1S/C15H26N2O3/c1-16-8-10-17(11-9-16)13(18)12-15(14(19)20)6-4-2-3-5-7-15/h2-12H2,1H3,(H,19,20)
• InChIKey: VSARJIWZICHKDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219092
• PubChem CID: 43437339

理论计算性质

• Acid pKa: 4.3509994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9529639
• LogD (pH = 7.4): -1.3518206
• Log P: -0.9570975
• 摩尔折射率: 76.88 cm^3
• 极化性: 30.165668 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