(1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidin-3-yl)methanol

• ChemBase编号: 666884
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c19-18(20,21)13-4-1-5-14(7-13)26-11-16-22-15(10-27-16)17(25)23-6-2-3-12(8-23)9-24/h1,4-5,7,10,12,24H,2-3,6,8-9,11H2
• InChIKey: FOTMFMDMYCLEPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.62
• 极化表面积: 75.8 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.430611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9370137
• LogD (pH = 7.4): 1.9370137
• Log P: 1.9370139
• 摩尔折射率: 90.0872 cm^3
• 极化性: 33.489307 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6