1-(1,2-oxazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 745170
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: N1(C(=O)c2nocc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccon1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)15-6-2-1-5-14(15)8-7-13-4-3-10-23(12-13)17(24)16-9-11-25-22-16/h1-2,5-6,9,11,13H,3-4,7-8,10,12H2
• InChIKey: HBFNCFPDTLHBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1,2-oxazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(3-isoxazolylcarbonyl)-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): 4.1377625
• LogD (pH = 7.4): 4.1377625
• Log P: 4.1377625
• 摩尔折射率: 87.8841 cm^3
• 极化性: 31.97578 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5