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

• ChemBase编号: 122591
• 分子式: C11H12ClN5O2
• 平均质量: 281.69828
• 单一同位素质量: 281.06795233
• SMILES: c1(c2c(nc(n1)Cl)[nH]cn2)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C11H12ClN5O2/c12-11-15-8-7(13-5-14-8)9(16-11)17-3-1-6(2-4-17)10(18)19/h5-6H,1-4H2,(H,18,19)(H,13,14,15,16)
• InChIKey: UNANAGYRIFIIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216944
• PubChem CID: 16416820

理论计算性质

• Acid pKa: 3.775406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3413741
• LogD (pH = 7.4): -1.8897694
• Log P: 1.3876181
• 摩尔折射率: 70.208 cm^3
• 极化性: 26.296755 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