ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 349153
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)OCC)CCC1)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C19H23FN2O3/c1-3-24-19(23)14-7-6-10-22(11-14)12-17-13(2)25-18(21-17)15-8-4-5-9-16(15)20/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
• InChIKey: ZCIHCYBFYBAMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.085358
• LogD (pH = 7.4): 2.7054207
• Log P: 3.0367594
• 摩尔折射率: 103.0012 cm^3
• 极化性: 36.159935 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.78
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4