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

• ChemBase编号: 484497
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(noc1CN1CCC(CC1)OCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-26-19-9-7-18(8-10-19)22-23-21(28-24-22)15-25-13-11-20(12-14-25)27-16-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3
• InChIKey: GZJCBOTVWIJLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[3-(4-methoxyphenyl)-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): 1.8981168
• LogD (pH = 7.4): 3.4408672
• Log P: 3.6913295
• 摩尔折射率: 119.5062 cm^3
• 极化性: 42.19923 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: 3.26
• LOG S: -3.29
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6