1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 90936
• 分子式: C11H15NO2S
• 平均质量: 225.3073
• 单一同位素质量: 225.08234973
• SMILES: s1ccc(c1)CN1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C11H15NO2S/c13-11(14)10-1-4-12(5-2-10)7-9-3-6-15-8-9/h3,6,8,10H,1-2,4-5,7H2,(H,13,14)
• InChIKey: NJHMALTXVBIZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 1-(Thien-3-ylmethyl)piperidine-4-carboxylic acid 97%

登记号

• MDL号: MFCD05169822
• PubChem SID: 162077640
• PubChem CID: 5097966

理论计算性质

• Acid pKa: 4.4463725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9818165
• LogD (pH = 7.4): -0.9613181
• Log P: -0.9561178
• 摩尔折射率: 60.0884 cm^3
• 极化性: 23.197409 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