4-oxo-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}butanoic acid

• ChemBase编号: 122783
• 分子式: C18H26N2O6
• 平均质量: 366.40884
• 单一同位素质量: 366.17908656
• SMILES: c1(c(c(CN2CCN(C(=O)CCC(=O)O)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C18H26N2O6/c1-24-14-5-4-13(17(25-2)18(14)26-3)12-19-8-10-20(11-9-19)15(21)6-7-16(22)23/h4-5H,6-12H2,1-3H3,(H,22,23)
• InChIKey: YTUVYIZKUXELSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}butanoic acid
• IUPAC传统名: 4-oxo-4-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}butanoic acid
• 别名: 4-oxo-4-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)butanoic acid

登记号

• PubChem SID: 162217136
• PubChem CID: 28284339

理论计算性质

• Acid pKa: 4.071554
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5900044
• LogD (pH = 7.4): -2.7537212
• Log P: -1.5305113
• 摩尔折射率: 95.2049 cm^3
• 极化性: 37.047546 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true