1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 420137
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1c(onc1CCN1CC(CCC1=O)(c1ccccc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CCC(CN1CCc1noc(n1)C1CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-22-13-15-24(19-7-3-1-4-8-19,20-9-5-2-6-10-20)17-27(22)16-14-21-25-23(29-26-21)18-11-12-18/h1-10,18H,11-17H2
• InChIKey: URJXAIQQYRZTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.353696
• LogD (pH = 7.4): 4.353696
• Log P: 4.353696
• 摩尔折射率: 122.5884 cm^3
• 极化性: 42.705948 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.82
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6