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

• ChemBase编号: 476678
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(noc1C(C)C)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)13-15-14(16-20-13)17-7-3-5-11(9-17)18-8-4-6-12(18)19/h10-11H,3-9H2,1-2H3
• InChIKey: MHZQAOPUSKZNAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7427934
• LogD (pH = 7.4): 1.7427946
• Log P: 1.7427946
• 摩尔折射率: 77.0876 cm^3
• 极化性: 28.394331 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.5
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3