2-phenyl-1-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 333769
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(nc(on1)CN1CC(C(=O)Cc2ccccc2)CCC1)C(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)Cc1onc(n1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)16-21-15(25-22-16)11-23-8-4-7-13(10-23)14(24)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
• InChIKey: HSQIMPXALKMWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 2-phenyl-1-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)ethanone
• 别名: 2-phenyl-1-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.401832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5328743
• LogD (pH = 7.4): 3.8959308
• Log P: 3.9032314
• 摩尔折射率: 86.6793 cm^3
• 极化性: 31.799578 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.34
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6