N-[(1S)-1-phenylethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase编号: 217832
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(N3CC(C(=O)N[C@H](c4ccccc4)C)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc2c1nc[nH]2)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-13(14-6-3-2-4-7-14)24-19(26)15-8-5-9-25(10-15)18-16-17(21-11-20-16)22-12-23-18/h2-4,6-7,11-13,15H,5,8-10H2,1H3,(H,24,26)(H,20,21,22,23)/t13-,15?/m0/s1
• InChIKey: YEGNXXVWGXINLJ-CFMCSPIPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-phenylethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1S)-1-phenylethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

登记号

• PubChem SID: 164273742
• PubChem CID: 16407824

理论计算性质

• Acid pKa: 9.840128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0817122
• LogD (pH = 7.4): 2.187957
• Log P: 2.192757
• 摩尔折射率: 100.3057 cm^3
• 极化性: 38.142216 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 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