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

• ChemBase编号: 752002
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-16(2,3)14-17-18-15(22-14)19-9-6-12(7-10-19)11-20-8-4-5-13(20)21/h12H,4-11H2,1-3H3
• InChIKey: YXNWALIKHJSTLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6108843
• LogD (pH = 7.4): 1.6108848
• Log P: 1.6108848
• 摩尔折射率: 86.4642 cm^3
• 极化性: 32.06354 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: 0.7
• LOG S: -3.55
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4