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

• ChemBase编号: 329489
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1CCC(n2c(ncc2)C)(C(=O)O)CC1)N1CCCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)N1CCCCC1)n1ccnc1C
• InChI: InChI=1S/C15H24N4O4S/c1-13-16-7-12-19(13)15(14(20)21)5-10-18(11-6-15)24(22,23)17-8-3-2-4-9-17/h7,12H,2-6,8-11H2,1H3,(H,20,21)
• InChIKey: JXLWRBWNFRJZOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5152981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8074797
• LogD (pH = 7.4): -2.1499515
• Log P: -1.7966044
• 摩尔折射率: 88.508 cm^3
• 极化性: 35.162678 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: -0.82
• LOG S: -2.01
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2