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

• ChemBase编号: 725205
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(n2ncnc2)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccccc1n1cncn1
• InChI: InChI=1S/C17H20N6O/c1-22-8-6-13(7-9-22)10-16-20-17(24-21-16)14-4-2-3-5-15(14)23-12-18-11-19-23/h2-5,11-13H,6-10H2,1H3
• InChIKey: GVRLREWDJJHXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[2-(1,2,4-triazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[2-(1H-1,2,4-triazol-1-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): -0.96172523
• LogD (pH = 7.4): 0.7460804
• Log P: 2.211092
• 摩尔折射率: 104.2373 cm^3
• 极化性: 35.524746 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