(3R,4S)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 630534
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H20FN3O2/c1-11-10-21(7-6-17(11,2)23)16(22)14-9-19-20-15(14)12-4-3-5-13(18)8-12/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,19,20)/t11-,17+/m1/s1
• InChIKey: OVABBPWQVBQFIM-DIFFPNOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.554353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8291332
• LogD (pH = 7.4): 1.8288574
• Log P: 1.8291597
• 摩尔折射率: 86.3767 cm^3
• 极化性: 33.36792 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.51
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2