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

• ChemBase编号: 436902
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: c12c(N3CCC(n4cncc4)(C(=O)O)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)n1cncc1
• InChI: InChI=1S/C14H15N7O2/c22-13(23)14(21-6-3-15-9-21)1-4-20(5-2-14)12-10-11(17-7-16-10)18-8-19-12/h3,6-9H,1-2,4-5H2,(H,22,23)(H,16,17,18,19)
• InChIKey: PZYOFOQMZQBYFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4089634
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9279069
• LogD (pH = 7.4): -1.5660585
• Log P: -0.9142252
• 摩尔折射率: 81.8244 cm^3
• 极化性: 30.657026 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: 0.42
• LOG S: -1.45
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 3