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

• ChemBase编号: 613306
• 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(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1nocc1)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)15-5-1-3-13(11-15)6-7-14-4-2-9-23(12-14)17(24)16-8-10-25-22-16/h1,3,5,8,10-11,14H,2,4,6-7,9,12H2
• InChIKey: CLOZDCSYGXDPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazole-3-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1,2-oxazole-3-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(3-isoxazolylcarbonyl)-3-{2-[3-(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: 31.975008 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