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

• ChemBase编号: 388859
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(nc(on1)CC)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O/c1-2-15-18-16(19-21-15)20-9-7-13(8-10-20)11-12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3
• InChIKey: PCWBKUXXBBMORW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1201606
• LogD (pH = 7.4): 4.120162
• Log P: 4.120162
• 摩尔折射率: 81.7193 cm^3
• 极化性: 29.695063 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.79
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4