N-[2-(4-hydroxyphenyl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase编号: 218591
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(N3CC(C(=O)NCCc4ccc(cc4)O)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc2c1nc[nH]2)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H22N6O2/c26-15-5-3-13(4-6-15)7-8-20-19(27)14-2-1-9-25(10-14)18-16-17(22-11-21-16)23-12-24-18/h3-6,11-12,14,26H,1-2,7-10H2,(H,20,27)(H,21,22,23,24)
• InChIKey: GHIXAQUIRUXLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

登记号

• PubChem SID: 164274501
• PubChem CID: 16408545

理论计算性质

• Acid pKa: 9.33971
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6501904
• LogD (pH = 7.4): 1.7530977
• Log P: 1.7612777
• 摩尔折射率: 102.6228 cm^3
• 极化性: 38.75893 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds