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

• ChemBase编号: 170756
• 分子式: C31H44N2O6
• 平均质量: 540.69086
• 单一同位素质量: 540.31993714
• SMILES: c1cccc(c1C(NC(=O)Cc1cc(c(cc1)C(=O)OCC)OCC)CC(C)C)N1CC(CCC1)OCOC
• Canonical SMILES: COCOC1CCCN(C1)c1ccccc1C(NC(=O)Cc1ccc(c(c1)OCC)C(=O)OCC)CC(C)C
• InChI: InChI=1S/C31H44N2O6/c1-6-37-29-18-23(14-15-26(29)31(35)38-7-2)19-30(34)32-27(17-22(3)4)25-12-8-9-13-28(25)33-16-10-11-24(20-33)39-21-36-5/h8-9,12-15,18,22,24,27H,6-7,10-11,16-17,19-21H2,1-5H3,(H,32,34)
• InChIKey: SGGIFJXVFAMIEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164226666
• PubChem CID: 71749122

理论计算性质

• Acid pKa: 15.13789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.5712376
• LogD (pH = 7.4): 5.5720553
• Log P: 5.572066
• 摩尔折射率: 153.3115 cm^3
• 极化性: 59.32734 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Pale Yellow Liquid

详细说明

Toronto Research Chemicals - H946335

Protected metabolite of Repaglinide.