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

• ChemBase编号: 695570
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(noc1C1CN(C(=O)CC1)CCc1ccc(cc1)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C23H25N3O3/c1-16-5-3-4-6-20(16)22-24-23(29-25-22)18-9-12-21(27)26(15-18)14-13-17-7-10-19(28-2)11-8-17/h3-8,10-11,18H,9,12-15H2,1-2H3
• InChIKey: ZVTLYUADBZCHOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3500214
• LogD (pH = 7.4): 4.3500214
• Log P: 4.3500214
• 摩尔折射率: 122.5957 cm^3
• 极化性: 42.957714 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.86
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6