(2R,6S)-2,6-dimethyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine

• ChemBase编号: 699541
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(C(=O)N2[C@H](CCC[C@H]2C)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H21F3N2O3/c1-12-5-3-6-13(2)24(12)18(25)16-10-27-17(23-16)11-26-15-8-4-7-14(9-15)19(20,21)22/h4,7-10,12-13H,3,5-6,11H2,1-2H3/t12-,13+
• InChIKey: XGHFASYFJHPYNK-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• 别名: (2R*,6S*)-2,6-dimethyl-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): 3.800313
• LogD (pH = 7.4): 3.800313
• Log P: 3.800313
• 摩尔折射率: 92.6233 cm^3
• 极化性: 34.598244 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: 3.73
• LOG S: -4.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4