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

• ChemBase编号: 856727
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c(noc1C1CN(C(=O)CC1)Cc1cc(F)ccc1)c1c(C)cccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H20FN3O2/c1-14-5-2-3-8-18(14)20-23-21(27-24-20)16-9-10-19(26)25(13-16)12-15-6-4-7-17(22)11-15/h2-8,11,16H,9-10,12-13H2,1H3
• InChIKey: QITBPRQCCUVOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4187765
• LogD (pH = 7.4): 4.4187765
• Log P: 4.4187765
• 摩尔折射率: 111.5939 cm^3
• 极化性: 38.25883 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: 4.11
• LOG S: -5.37
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4