4-hydroxy-1-{[5-(methylcarbamoyl)thiophen-3-yl]sulfonyl}piperidine-4-carboxylic acid

• ChemBase编号: 555675
• 分子式: C12H16N2O6S2
• 平均质量: 348.39524
• 单一同位素质量: 348.04497824
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C12H16N2O6S2/c1-13-10(15)9-6-8(7-21-9)22(19,20)14-4-2-12(18,3-5-14)11(16)17/h6-7,18H,2-5H2,1H3,(H,13,15)(H,16,17)
• InChIKey: DZNKRXLBATZPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{[5-(methylcarbamoyl)thiophen-3-yl]sulfonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[5-(methylcarbamoyl)thiophen-3-ylsulfonyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-({5-[(methylamino)carbonyl]-3-thienyl}sulfonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9826107
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4403849
• LogD (pH = 7.4): -4.438606
• Log P: -0.9619835
• 摩尔折射率: 78.723 cm^3
• 极化性: 30.756737 Å^3
• 极化表面积: 124.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.5
• 极化表面积: 124.01 Å^2
• 可自由旋转的化学键: 3