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

• ChemBase编号: 530469
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c(onc1Cc1ccc(F)cc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O/c1-2-20-9-7-13(8-10-20)16-18-15(19-21-16)11-12-3-5-14(17)6-4-12/h3-6,13H,2,7-11H2,1H3
• InChIKey: DSYGFOMAXZDJOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4680668
• LogD (pH = 7.4): 2.2588208
• Log P: 3.2406971
• 摩尔折射率: 81.1524 cm^3
• 极化性: 30.070616 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: 2.42
• LOG S: -2.37
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4