4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazine-2-carboxylic acid

• ChemBase编号: 489357
• 分子式: C16H22N2O6
• 平均质量: 338.35568
• 单一同位素质量: 338.14778643
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(C(=O)O)NCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCNC(C2)C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C16H22N2O6/c1-22-12-6-10(7-13(23-2)15(12)24-3)8-14(19)18-5-4-17-11(9-18)16(20)21/h6-7,11,17H,4-5,8-9H2,1-3H3,(H,20,21)
• InChIKey: OKDODUJSGYUYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazine-2-carboxylic acid
• 别名: 4-[(3,4,5-trimethoxyphenyl)acetyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9517639
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.536761
• LogD (pH = 7.4): -2.6546052
• Log P: -2.535347
• 摩尔折射率: 84.9561 cm^3
• 极化性: 33.390553 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.09
• LOG S: -5.12
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 6