(2R,4S)-4-hydroxy-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

• ChemBase编号: 741263
• 分子式: C11H13NO4S
• 平均质量: 255.29022
• 单一同位素质量: 255.0565289
• SMILES: N1(C(=O)c2sccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cccs1
• InChI: InChI=1S/C11H13NO4S/c13-7-3-4-12(8(6-7)11(15)16)10(14)9-2-1-5-17-9/h1-2,5,7-8,13H,3-4,6H2,(H,15,16)/t7-,8+/m0/s1
• InChIKey: ZASMKOBPIXNNLL-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(2-thienylcarbonyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8344119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4768485
• LogD (pH = 7.4): -3.054122
• Log P: 0.19211881
• 摩尔折射率: 61.3739 cm^3
• 极化性: 23.451677 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -0.56
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2