1-methyl-4-({5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 736504
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H20N6O/c1-22-7-5-13(6-8-22)9-16-20-17(24-21-16)14-3-2-4-15(10-14)23-11-18-19-12-23/h2-4,10-13H,5-9H2,1H3
• InChIKey: QVYIMVMOLDIHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6110828
• LogD (pH = 7.4): 0.09642768
• Log P: 1.5625031
• 摩尔折射率: 114.8661 cm^3
• 极化性: 35.528835 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.21
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4