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

• ChemBase编号: 842587
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: n1c(C2CN(C(=O)CC2)Cc2c(F)cccc2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN3O2/c1-2-14-18-16(22-19-14)12-7-8-15(21)20(10-12)9-11-5-3-4-6-13(11)17/h3-6,12H,2,7-10H2,1H3
• InChIKey: FWGAICABXADDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7245998
• LogD (pH = 7.4): 2.7245998
• Log P: 2.7245998
• 摩尔折射率: 80.3929 cm^3
• 极化性: 29.886656 Å^3
• 极化表面积: 59.23 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: 1.67
• LOG S: -2.84
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4