1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 626449
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(noc(c1)CC)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O3/c1-2-13-11-16(22-26-13)17(24)23-8-6-14(7-9-23)25-15-5-3-4-12(10-15)18(19,20)21/h3-5,10-11,14H,2,6-9H2,1H3
• InChIKey: HXXMLAVRHQSQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(5-ethyl-3-isoxazolyl)carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2737772
• LogD (pH = 7.4): 3.2737775
• Log P: 3.2737775
• 摩尔折射率: 89.6314 cm^3
• 极化性: 32.723377 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5