3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 675416
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(onc1CCOC)C1CN(Cc2nc(oc2)c2ccccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-25-11-9-18-22-20(27-23-18)16-8-5-10-24(12-16)13-17-14-26-19(21-17)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3
• InChIKey: WXMIYDVYPMAMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95888346
• LogD (pH = 7.4): 2.6112676
• Log P: 2.9814103
• 摩尔折射率: 112.3657 cm^3
• 极化性: 39.197906 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.63
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 7