1-(diethylsulfamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 827534
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1CCC(n2ncc(c2)C)(C(=O)O)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)CC
• InChI: InChI=1S/C14H24N4O4S/c1-4-16(5-2)23(21,22)17-8-6-14(7-9-17,13(19)20)18-11-12(3)10-15-18/h10-11H,4-9H2,1-3H3,(H,19,20)
• InChIKey: HZNHZSHDBNJRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylsulfamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(diethylsulfamoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(diethylamino)sulfonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6761298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7580683
• LogD (pH = 7.4): -3.2447717
• Log P: -0.041267958
• 摩尔折射率: 97.5156 cm^3
• 极化性: 34.04098 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.82
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4