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

• ChemBase编号: 656108
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)Cc1onc(c1)C
• InChI: InChI=1S/C20H23F3N2O2/c1-14-11-17(27-24-14)12-19(26)25-10-4-5-15(13-25)8-9-16-6-2-3-7-18(16)20(21,22)23/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3
• InChIKey: JTWIAEVSTRYURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-[(3-methyl-5-isoxazolyl)acetyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7834442
• LogD (pH = 7.4): 3.783449
• Log P: 3.7834492
• 摩尔折射率: 96.7765 cm^3
• 极化性: 35.726627 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.22
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6