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

• ChemBase编号: 458671
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H21F3N2O3/c1-12(2)17-11-16(23-27-17)18(25)24-8-6-14(7-9-24)26-15-5-3-4-13(10-15)19(20,21)22/h3-5,10-12,14H,6-9H2,1-2H3
• InChIKey: HDWQXPXYLUVNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-[(5-isopropyl-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): 3.63875
• LogD (pH = 7.4): 3.6387503
• Log P: 3.6387503
• 摩尔折射率: 94.103 cm^3
• 极化性: 34.534836 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: 2.89
• LOG S: -4.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5