4-phenyl-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 595728
• 分子式: C23H21F3N2O3
• 平均质量: 430.4196496
• 单一同位素质量: 430.1504272
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H21F3N2O3/c24-23(25,26)18-7-4-8-19(13-18)30-15-20-14-21(27-31-20)22(29)28-11-9-17(10-12-28)16-5-2-1-3-6-16/h1-8,13-14,17H,9-12,15H2
• InChIKey: SUJLHWUGPKDVDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6574745
• LogD (pH = 7.4): 4.6574745
• Log P: 4.6574745
• 摩尔折射率: 109.7124 cm^3
• 极化性: 40.41391 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -6.83
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5