1-(diethylsulfamoyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 629919
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1CCC(n2cncc2)(C(=O)O)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cncc1)CC
• InChI: InChI=1S/C13H22N4O4S/c1-3-16(4-2)22(20,21)17-8-5-13(6-9-17,12(18)19)15-10-7-14-11-15/h7,10-11H,3-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: JSJAZEQAKYYSRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5548615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5998305
• LogD (pH = 7.4): -2.3158436
• Log P: -1.5767586
• 摩尔折射率: 81.4225 cm^3
• 极化性: 32.293587 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: -0.6
• LOG S: -2.01
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4