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

• ChemBase编号: 683887
• 分子式: C19H21F3N2O4
• 平均质量: 398.3762496
• 单一同位素质量: 398.14534182
• SMILES: c1(C(=O)N2C(CCO)CCCC2)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4/c20-19(21,22)13-4-3-6-15(10-13)27-12-17-23-16(11-28-17)18(26)24-8-2-1-5-14(24)7-9-25/h3-4,6,10-11,14,25H,1-2,5,7-9,12H2
• InChIKey: PMHXCGAFDVMRGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3967876
• LogD (pH = 7.4): 2.3967876
• Log P: 2.3967876
• 摩尔折射率: 94.6136 cm^3
• 极化性: 35.29723 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.65
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6