4-(2-methyl-1H-imidazol-1-yl)-1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid

• ChemBase编号: 579611
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(N1CCC(n2c(ncc2)C)(C(=O)O)CC1)c1cnccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1cccnc1)n1ccnc1C
• InChI: InChI=1S/C15H18N4O4S/c1-12-17-7-10-19(12)15(14(20)21)4-8-18(9-5-15)24(22,23)13-3-2-6-16-11-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: WWXKWAJUMHAEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(pyridin-3-ylsulfonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9611309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7557751
• LogD (pH = 7.4): -2.0960307
• Log P: -1.7494905
• 摩尔折射率: 85.79 cm^3
• 极化性: 33.827007 Å^3
• 极化表面积: 105.39 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.74
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3