1-(dimethylsulfamoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 712345
• 分子式: C11H18N4O4S
• 平均质量: 302.35002
• 单一同位素质量: 302.10487608
• SMILES: S(=O)(=O)(N1CCC(n2nccc2)(C(=O)O)CC1)N(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)N(C)C)n1cccn1
• InChI: InChI=1S/C11H18N4O4S/c1-13(2)20(18,19)14-8-4-11(5-9-14,10(16)17)15-7-3-6-12-15/h3,6-7H,4-5,8-9H2,1-2H3,(H,16,17)
• InChIKey: ITCWUMBKKMREPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(dimethylsulfamoyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(dimethylamino)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4525719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.210611
• LogD (pH = 7.4): -4.5475416
• Log P: -1.3261378
• 摩尔折射率: 82.9772 cm^3
• 极化性: 28.642195 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.22
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2