1-{[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 784484
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1c1ccccc1)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-16-7-4-10-22(16)13-14-8-11-21(12-9-14)18-19-17(24-20-18)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2
• InChIKey: LHMCSHPQXDBUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4041746
• LogD (pH = 7.4): 2.4041758
• Log P: 2.404176
• 摩尔折射率: 103.5859 cm^3
• 极化性: 35.01938 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4