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

• ChemBase编号: 717307
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: n1nn(cc1C1CNCCC1)CCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C12H18N6O2/c1-9-12(16-20-15-9)19-6-5-18-8-11(14-17-18)10-3-2-4-13-7-10/h8,10,13H,2-7H2,1H3
• InChIKey: AKCMSJDCXYTPDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8210177
• LogD (pH = 7.4): -1.8354795
• Log P: 0.36980814
• 摩尔折射率: 84.0153 cm^3
• 极化性: 27.045143 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.81
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5