1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 489835
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(oc(nn1)C1CCC1)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H20N6O/c1-9-15-12(17-16-9)10-5-7-20(8-6-10)14-19-18-13(21-14)11-3-2-4-11/h10-11H,2-8H2,1H3,(H,15,16,17)
• InChIKey: JXMUEZCKSSLPQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.643395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7270554
• LogD (pH = 7.4): 1.7274909
• Log P: 1.7277404
• 摩尔折射率: 81.0492 cm^3
• 极化性: 28.88362 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.31
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3