3-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 639719
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c12c(N3CCN(CC4(O)CNCCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC1(CCCNC1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H23N7O/c23-15(2-1-3-16-8-15)9-21-4-6-22(7-5-21)14-12-13(18-10-17-12)19-11-20-14/h10-11,16,23H,1-9H2,(H,17,18,19,20)
• InChIKey: YDRBLFFIBNIZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• LogD (pH = 7.4): -2.851669
• Log P: -0.96758896
• 摩尔折射率: 88.4951 cm^3
• 极化性: 33.978703 Å^3
• 极化表面积: 93.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.135857
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.783945

Provided by Chembridge

• Log P: 0.58
• LOG S: -1.0
• 极化表面积: 93.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 3