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

• ChemBase编号: 623469
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(oc(nn1)C(C)(C)C)N1CC(c2nc(no2)c2cnccc2)CCC1
• Canonical SMILES: CC(c1nnc(o1)N1CCCC(C1)c1onc(n1)c1cccnc1)(C)C
• InChI: InChI=1S/C18H22N6O2/c1-18(2,3)16-21-22-17(25-16)24-9-5-7-13(11-24)15-20-14(23-26-15)12-6-4-8-19-10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3
• InChIKey: OBYWRRSNDDHKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2736259
• LogD (pH = 7.4): 3.2793553
• Log P: 3.279429
• 摩尔折射率: 108.9818 cm^3
• 极化性: 36.387104 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.29
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4