3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid

• ChemBase编号: 259642
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: c1(sc(cc1OCC(=O)N1CCCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)COc1cc(sc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19NO4S/c20-16(19-9-5-2-6-10-19)12-23-14-11-15(24-17(14)18(21)22)13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,21,22)
• InChIKey: OGGVOECRHLFWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid
• IUPAC传统名: 3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid
• 别名: 3-[2-oxo-2-(piperidin-1-yl)ethoxy]-5-phenylthiophene-2-carboxylic acid

登记号

• MDL号: MFCD12197339
• PubChem SID: 164315552
• PubChem CID: 45791438

理论计算性质

• Acid pKa: 4.0845547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5702381
• LogD (pH = 7.4): -0.10985475
• Log P: 2.9987292
• 摩尔折射率: 91.4298 cm^3
• 极化性: 36.33041 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 164 - 166°C
• 疏水性(logP): 3.526

产品相关信息

• 纯度: 95%