(3S,4S)-4-(4-fluorophenyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 461531
• 分子式: C16H15F4N3O2
• 平均质量: 357.3028128
• 单一同位素质量: 357.11003962
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O2/c17-10-3-1-9(2-4-10)11-5-6-23(8-13(11)24)15(25)12-7-14(22-21-12)16(18,19)20/h1-4,7,11,13,24H,5-6,8H2,(H,21,22)/t11-,13+/m0/s1
• InChIKey: PVFHWHZZKHQMEU-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.337148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1754472
• LogD (pH = 7.4): 2.1297913
• Log P: 2.1760635
• 摩尔折射率: 82.3829 cm^3
• 极化性: 29.715103 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2