5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

• ChemBase编号: 283564
• 分子式: C12H17NO2S
• 平均质量: 239.33388
• 单一同位素质量: 239.09799979
• SMILES: c1(sc(cc1)CN1CC(CCC1)C)C(=O)O
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H17NO2S/c1-9-3-2-6-13(7-9)8-10-4-5-11(16-10)12(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)
• InChIKey: WKWQQYZEOKAZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• 别名: 5-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD12548044
• PubChem SID: 180669095
• PubChem CID: 45923692

理论计算性质

• Acid pKa: 2.425544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.101971395
• LogD (pH = 7.4): 0.09649881
• Log P: 0.10201847
• 摩尔折射率: 65.1445 cm^3
• 极化性: 25.029856 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.925

产品相关信息

• 纯度: 95%