5-oxo-5-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pentanoic acid

• ChemBase编号: 122784
• 分子式: C19H28N2O6
• 平均质量: 380.43542
• 单一同位素质量: 380.19473663
• SMILES: c1(c(c(CN2CCN(C(=O)CCCC(=O)O)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(=O)CCCC(=O)O
• InChI: InChI=1S/C19H28N2O6/c1-25-15-8-7-14(18(26-2)19(15)27-3)13-20-9-11-21(12-10-20)16(22)5-4-6-17(23)24/h7-8H,4-6,9-13H2,1-3H3,(H,23,24)
• InChIKey: OXCOLXOEMSJAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-5-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pentanoic acid
• IUPAC传统名: 5-oxo-5-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pentanoic acid
• 别名: 5-oxo-5-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)pentanoic acid

登记号

• PubChem SID: 162217137
• PubChem CID: 28284341

理论计算性质

• Acid pKa: 4.091077
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1286093
• LogD (pH = 7.4): -2.2976851
• Log P: -1.0704548
• 摩尔折射率: 99.8059 cm^3
• 极化性: 38.87851 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true