1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 323699
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(nc(on1)CC)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O2/c1-2-15-18-16(19-22-15)20-9-3-4-12(10-20)11-21-14-7-5-13(17)6-8-14/h5-8,12H,2-4,9-11H2,1H3
• InChIKey: NWYDSSUAJWOHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5587714
• LogD (pH = 7.4): 3.5587726
• Log P: 3.5587726
• 摩尔折射率: 83.0361 cm^3
• 极化性: 30.482317 Å^3
• 极化表面积: 51.39 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: 2.51
• LOG S: -3.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5