(3R,4S)-1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 493298
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1(ncc(c1)CN1C[C@H]([C@](CC1)(O)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H22ClN3O/c1-13-10-20(8-7-17(13,2)22)11-14-9-19-21(12-14)16-5-3-15(18)4-6-16/h3-6,9,12-13,22H,7-8,10-11H2,1-2H3/t13-,17+/m1/s1
• InChIKey: WRKBSHQXOZPFGU-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09017213
• LogD (pH = 7.4): 1.6770262
• Log P: 2.6824656
• 摩尔折射率: 90.5461 cm^3
• 极化性: 35.40181 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.61
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3