ethyl 2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}carbamoyl)methyl]benzoate

• ChemBase编号: 171273
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: c1cccc(c1C(NC(=O)Cc1cc(c(cc1)C(=O)OCC)OCC)CC(C)C)N1CC(CCC1)O
• Canonical SMILES: CCOc1cc(ccc1C(=O)OCC)CC(=O)NC(c1ccccc1N1CCCC(C1)O)CC(C)C
• InChI: InChI=1S/C29H40N2O5/c1-5-35-27-17-21(13-14-24(27)29(34)36-6-2)18-28(33)30-25(16-20(3)4)23-11-7-8-12-26(23)31-15-9-10-22(32)19-31/h7-8,11-14,17,20,22,25,32H,5-6,9-10,15-16,18-19H2,1-4H3,(H,30,33)
• InChIKey: MQKJIODGPALHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}carbamoyl)methyl]benzoate
• IUPAC传统名: ethyl 2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}carbamoyl)methyl]benzoate
• 别名: 2-Ethoxy-4-[2-[[1-[2-(3-hydroxy-1-piperidinyl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic Acid Ethyl Ester; 3'-Hydroxy Repaglinide Ethyl Ester(Mixture of Diastereomers)

登记号

• PubChem SID: 164227183
• PubChem CID: 71749327

理论计算性质

• Acid pKa: 14.71118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.865024
• LogD (pH = 7.4): 4.8658037
• Log P: 4.8658137
• 摩尔折射率: 142.7073 cm^3
• 极化性: 54.875656 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - H953335

Precursor to Repaglinide metabolites.