4-(2-methyl-1H-imidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase编号: 568226
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)n1ccnc1C
• InChI: InChI=1S/C15H17N7O2/c1-10-16-4-7-22(10)15(14(23)24)2-5-21(6-3-15)13-11-12(18-8-17-11)19-9-20-13/h4,7-9H,2-3,5-6H2,1H3,(H,23,24)(H,17,18,19,20)
• InChIKey: DGZKNSWBJJICQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4988585
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2710944
• LogD (pH = 7.4): -1.6331896
• Log P: -1.2259785
• 摩尔折射率: 86.2651 cm^3
• 极化性: 32.41229 Å^3
• 极化表面积: 112.82 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: 2
• Log P: 0.5
• LOG S: -1.62
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 3