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

• ChemBase编号: 123453
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: C(=O)(N1CCN(CC1)C)CC1(C(=O)O)CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-14-6-8-15(9-7-14)11(16)10-13(12(17)18)4-2-3-5-13/h2-10H2,1H3,(H,17,18)
• InChIKey: UEHXOGWGTWXDNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217806
• PubChem CID: 24217909

理论计算性质

• Acid pKa: 4.258745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8817627
• LogD (pH = 7.4): -2.2791128
• Log P: -1.8892274
• 摩尔折射率: 67.678 cm^3
• 极化性: 26.497253 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