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

• ChemBase编号: 325225
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-17-7-5-6-10-20(17)27-19-11-13-25(14-12-19)15-22-23-21(24-28-22)16-26-18-8-3-2-4-9-18/h2-10,19H,11-16H2,1H3
• InChIKey: POLZEWLCDYHFDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0943315
• LogD (pH = 7.4): 3.9846277
• Log P: 4.0238886
• 摩尔折射率: 108.1557 cm^3
• 极化性: 41.42801 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.78
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7