3-ethyl-1-(2-methoxy-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 397209
• 分子式: C16H22N2O6S
• 平均质量: 370.42068
• 单一同位素质量: 370.11985743
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)O)(CCC2)CC)c(cc1)OC)N
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1cc(ccc1OC)S(=O)(=O)N)C(=O)O
• InChI: InChI=1S/C16H22N2O6S/c1-3-16(15(20)21)7-4-8-18(10-16)14(19)12-9-11(25(17,22)23)5-6-13(12)24-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,21)(H2,17,22,23)
• InChIKey: POXYDKIZCROARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-methoxy-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(2-methoxy-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid
• 别名: 1-[5-(aminosulfonyl)-2-methoxybenzoyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3558419
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1805575
• LogD (pH = 7.4): -2.4650311
• Log P: 0.94919884
• 摩尔折射率: 90.8808 cm^3
• 极化性: 35.61855 Å^3
• 极化表面积: 127.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.37
• 极化表面积: 127.0 Å^2
• 可自由旋转的化学键: 5