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

• ChemBase编号: 600143
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H18F3N3O2/c1-11(2)7-19(5-4-12(11,3)21)10(20)8-6-9(18-17-8)13(14,15)16/h6,21H,4-5,7H2,1-3H3,(H,17,18)/t12-/m0/s1
• InChIKey: ZFVWBKFOSQHZOZ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.33892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3288199
• LogD (pH = 7.4): 1.2833397
• Log P: 1.3294336
• 摩尔折射率: 71.2182 cm^3
• 极化性: 25.919937 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: 0.92
• LOG S: -2.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2