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

• ChemBase编号: 575558
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(noc1C1CN(C(=O)CC1)Cc1cc(OC)ccc1)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-6-3-4-9-19(15)21-23-22(28-24-21)17-10-11-20(26)25(14-17)13-16-7-5-8-18(12-16)27-2/h3-9,12,17H,10-11,13-14H2,1-2H3
• InChIKey: ROOXMCNSWLIDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-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): 4.0757217
• LogD (pH = 7.4): 4.0757217
• Log P: 4.0757217
• 摩尔折射率: 117.8407 cm^3
• 极化性: 41.114292 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.34
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5