1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-fluorophenyl)piperidine

• ChemBase编号: 433647
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c(noc1CC)CN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O/c1-2-16-18-15(19-21-16)11-20-10-4-3-5-14(20)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3
• InChIKey: NBQVYQQBNVUCDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3461807
• LogD (pH = 7.4): 3.772465
• Log P: 3.781808
• 摩尔折射率: 80.4363 cm^3
• 极化性: 30.1466 Å^3
• 极化表面积: 42.16 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: 3.15
• LOG S: -2.99
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4