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

• ChemBase编号: 368533
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1(ncc(c1)CN1C[C@H]([C@](CC1)(O)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H22FN3O/c1-13-10-20(7-6-17(13,2)22)11-14-9-19-21(12-14)16-5-3-4-15(18)8-16/h3-5,8-9,12-13,22H,6-7,10-11H2,1-2H3/t13-,17+/m1/s1
• InChIKey: SMMKUGDPHDGHAG-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[1-(3-fluorophenyl)-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): -0.530673
• LogD (pH = 7.4): 1.2385565
• Log P: 2.2211227
• 摩尔折射率: 85.9577 cm^3
• 极化性: 33.201084 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: 1.89
• LOG S: -2.02
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3