1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidine

• ChemBase编号: 497984
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O3/c1-12-3-2-8-20(9-12)17(21)15-10-23-16(19-15)11-22-14-6-4-13(18)5-7-14/h4-7,10,12H,2-3,8-9,11H2,1H3
• InChIKey: NFUUJEVFMBADCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidine
• IUPAC传统名: 1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidine
• 别名: 1-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5969892
• LogD (pH = 7.4): 2.5969892
• Log P: 2.5969892
• 摩尔折射率: 82.5 cm^3
• 极化性: 31.31259 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.53
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4