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

• ChemBase编号: 583545
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O3/c1-12-5-7-23(8-6-12)17(24)15-10-26-16(22-15)11-25-14-4-2-3-13(9-14)18(19,20)21/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: MMFYANWASWAFLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2541819
• LogD (pH = 7.4): 3.2541819
• Log P: 3.2541819
• 摩尔折射率: 88.3343 cm^3
• 极化性: 32.785988 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: 3.21
• LOG S: -4.87
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4