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

• ChemBase编号: 835330
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-6-8-20(9-7-16)26-14-19(13-25-11-10-21(27)22(28)15-25)23(24-26)18-5-3-4-17(2)12-18/h3-9,12,14,21-22,27-28H,10-11,13,15H2,1-2H3/t21-,22-/m0/s1
• InChIKey: WOEQYLOOXBISFX-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0971272
• LogD (pH = 7.4): 2.870494
• Log P: 3.6881444
• 摩尔折射率: 112.6304 cm^3
• 极化性: 45.021072 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: 3.1
• LOG S: -3.59
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4