2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 554367
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c12c(N3CC(N(CC3)C3CCN(CC3)C(C)C)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H31N7O/c1-14(2)24-6-3-15(4-7-24)26-9-8-25(11-16(26)5-10-27)19-17-18(21-12-20-17)22-13-23-19/h12-16,27H,3-11H2,1-2H3,(H,20,21,22,23)
• InChIKey: ZTODGVARYLCWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-(9H-purin-6-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 10.021331
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0990634
• LogD (pH = 7.4): -1.7282
• Log P: 0.018868431
• 摩尔折射率: 107.824 cm^3
• 极化性: 41.33678 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.45
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5