(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(9H-purin-6-yl)piperidin-3-ol

• ChemBase编号: 533551
• 分子式: C20H24FN7O
• 平均质量: 397.4492632
• 单一同位素质量: 397.20263664
• SMILES: c12c(N3C[C@H]([C@H](N4CCN(c5c(F)cccc5)CC4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H24FN7O/c21-14-3-1-2-4-15(14)26-7-9-27(10-8-26)16-5-6-28(11-17(16)29)20-18-19(23-12-22-18)24-13-25-20/h1-4,12-13,16-17,29H,5-11H2,(H,22,23,24,25)/t16-,17-/m1/s1
• InChIKey: AMBRFQQNMDUQII-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(9H-purin-6-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(9H-purin-6-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(9H-purin-6-yl)-3-piperidinol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.15
• LOG S: -2.93
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.384627
• LogD (pH = 7.4): 1.1001694
• Log P: 1.6234102
• 摩尔折射率: 109.6407 cm^3
• 极化性: 41.020428 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.082986
• 质子受体: 7
• 质子供体: 2