5-[(2,6-dimethylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

• ChemBase编号: 283483
• 分子式: C13H19NO2S
• 平均质量: 253.36046
• 单一同位素质量: 253.11364985
• SMILES: N1(Cc2sc(C(=O)O)cc2)C(CCCC1C)C
• Canonical SMILES: CC1CCCC(N1Cc1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C13H19NO2S/c1-9-4-3-5-10(2)14(9)8-11-6-7-12(17-11)13(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)
• InChIKey: NBOHEBIKMZEMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,6-dimethylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(2,6-dimethylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
• 别名: 5-[(2,6-dimethylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD15976255
• PubChem SID: 180669014
• PubChem CID: 50896495

理论计算性质

• Acid pKa: 2.39216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57007205
• LogD (pH = 7.4): 0.56684387
• Log P: 0.5701672
• 摩尔折射率: 69.5105 cm^3
• 极化性: 26.865856 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): 1.444

产品相关信息

• 纯度: 95%