1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 598871
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(oc(nn1)C(C)(C)C)N1CC(c2nc(on2)C)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O2/c1-9-15-11(18-21-9)10-6-5-7-19(8-10)13-17-16-12(20-13)14(2,3)4/h10H,5-8H2,1-4H3
• InChIKey: DLKOPGQVIUAFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.669856
• LogD (pH = 7.4): 2.6698565
• Log P: 2.6698565
• 摩尔折射率: 80.352 cm^3
• 极化性: 28.818876 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -3.81
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3