{4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 317545
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(N3CCC(N4CC(COCC4)CO)CC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H24N6O2/c23-8-12-7-22(5-6-24-9-12)13-1-3-21(4-2-13)16-14-15(18-10-17-14)19-11-20-16/h10-13,23H,1-9H2,(H,17,18,19,20)
• InChIKey: ZIDBSGPNZDWSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[1-(9H-purin-6-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 9.883973
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6102452
• LogD (pH = 7.4): -1.8778598
• Log P: -0.70550174
• 摩尔折射率: 91.7028 cm^3
• 极化性: 34.998375 Å^3
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.61
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 3