(3R,4R)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 335745
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)c1c(F)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c1-15-12-22(9-7-19(15,24)8-10-25-2)13-16-11-21-23(14-16)18-6-4-3-5-17(18)20/h3-6,11,14-15,24H,7-10,12-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: IBBPUPKAJCEDCL-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7120295
• LogD (pH = 7.4): 1.0612794
• Log P: 1.8772991
• 摩尔折射率: 97.118 cm^3
• 极化性: 37.586304 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.18
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6