1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase编号: 280012
• 分子式: C12H17NO4S2
• 平均质量: 303.39768
• 单一同位素质量: 303.05990003
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C12H17NO4S2/c1-8-6-11(9(2)18-8)19(16,17)13-5-3-4-10(7-13)12(14)15/h6,10H,3-5,7H2,1-2H3,(H,14,15)
• InChIKey: QNLBIMHPVLRDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidine-3-carboxylic acid
• 别名: 1-[(2,5-dimethylthien-3-yl)sulfonyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD08445199
• PubChem SID: 180665543
• PubChem CID: 16228612

理论计算性质

• Acid pKa: 4.1461043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9579914
• LogD (pH = 7.4): -0.741583
• Log P: 2.3278103
• 摩尔折射率: 73.4556 cm^3
• 极化性: 28.772882 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.459

产品相关信息

• 纯度: 95%