1-(9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase编号: 119690
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c12c(N3CC(C(=O)O)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H13N5O2/c17-11(18)7-2-1-3-16(4-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4H2,(H,17,18)(H,12,13,14,15)
• InChIKey: PPKAGOAFAMLFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• 别名: 1-(9H-purin-6-yl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 162108124
• PubChem CID: 16394659

理论计算性质

• Acid pKa: 3.908526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0044346
• LogD (pH = 7.4): -2.5381062
• Log P: -0.63669676
• 摩尔折射率: 64.5554 cm^3
• 极化性: 24.23565 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true