3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 727912
• 分子式: C17H16F3N3O4
• 平均质量: 383.3218496
• 单一同位素质量: 383.10929067
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H16F3N3O4/c18-17(19,20)13-5-3-11(4-6-13)16(26)12-2-1-7-22(8-12)14(24)9-23-10-15(25)27-21-23/h3-6,10,12H,1-2,7-9H2
• InChIKey: LQKKNMWOUNKVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.01
• 极化表面积: 90.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: -2.7522194
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1332655
• LogD (pH = 7.4): -2.1332667
• Log P: -2.115897
• 摩尔折射率: 119.3153 cm^3
• 极化性: 32.279606 Å^3
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 5