(3R,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 630611
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-13-12-23(9-7-19(13,25)8-10-26-2)18(24)17-11-16(21-22-17)14-5-3-4-6-15(14)20/h3-6,11,13,25H,7-10,12H2,1-2H3,(H,21,22)/t13-,19-/m1/s1
• InChIKey: CPQCHXAROCAPLK-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.047261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.40521
• LogD (pH = 7.4): 1.3959006
• Log P: 1.4053371
• 摩尔折射率: 97.4145 cm^3
• 极化性: 37.76031 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.52
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5