(3S,4S)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 762162
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: n1(nc(c(c1)CN1C[C@@H]([C@H](CC1)O)O)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C22H23F2N3O2/c1-14-4-2-3-5-17(14)22-15(11-26-9-8-20(28)21(29)13-26)12-27(25-22)19-7-6-16(23)10-18(19)24/h2-7,10,12,20-21,28-29H,8-9,11,13H2,1H3/t20-,21-/m0/s1
• InChIKey: DJCKDGUOPHIMKY-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,4-piperidinediol

理论计算性质

JChem

• Acid pKa: 13.659146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0285863
• LogD (pH = 7.4): 2.788246
• Log P: 3.4601269
• 摩尔折射率: 108.022 cm^3
• 极化性: 42.50649 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.78
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4