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

• ChemBase编号: 446760
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(oc(nn1)CCC)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-5-15-18-19-17(23-15)21-12-8-14(9-13-21)6-7-16(22)20-10-3-4-11-20/h14H,2-13H2,1H3
• InChIKey: XXDUKSZGWQTQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7676357
• LogD (pH = 7.4): 1.7676364
• Log P: 1.7676364
• 摩尔折射率: 91.2687 cm^3
• 极化性: 33.89834 Å^3
• 极化表面积: 62.47 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: 1.29
• LOG S: -2.64
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6