1-(cyclopropanesulfonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 454674
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S(=O)(=O)(N1CCC(n2c(ncc2)C)(C(=O)O)CC1)C1CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)C1CC1)n1ccnc1C
• InChI: InChI=1S/C13H19N3O4S/c1-10-14-6-9-16(10)13(12(17)18)4-7-15(8-5-13)21(19,20)11-2-3-11/h6,9,11H,2-5,7-8H2,1H3,(H,17,18)
• InChIKey: PRYQEJMGHZQJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropanesulfonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopropanesulfonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(cyclopropylsulfonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4465888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8798864
• LogD (pH = 7.4): -2.2219267
• Log P: -1.8698816
• 摩尔折射率: 75.2567 cm^3
• 极化性: 29.984455 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.44
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3