1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5,5-diphenylpiperidin-2-one

• ChemBase编号: 722323
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-15-13-20-24-21(29-25-20)16-26-17-23(14-12-22(26)27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-17H2,1H3
• InChIKey: LSTNLJXYDQMEKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4089289
• LogD (pH = 7.4): 3.4089289
• Log P: 3.4089289
• 摩尔折射率: 121.6426 cm^3
• 极化性: 42.28681 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7