(3S,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 563516
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c12n(ncc1CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)c(cc(n2)C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1O)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C20H23FN4O/c1-13-9-14(2)25-20(23-13)16(10-22-25)11-24-8-7-18(19(26)12-24)15-3-5-17(21)6-4-15/h3-6,9-10,18-19,26H,7-8,11-12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: CDRUQAYMQZBQIK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018222203
• LogD (pH = 7.4): 1.7594035
• Log P: 2.3422422
• 摩尔折射率: 110.344 cm^3
• 极化性: 37.550697 Å^3
• 极化表面积: 53.66 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.71
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3