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

• ChemBase编号: 389630
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C16H26N6O/c1-4-22-15(17-11-18-22)10-21-7-5-6-13(9-21)16-19-14(20-23-16)8-12(2)3/h11-13H,4-10H2,1-3H3
• InChIKey: KPWRJJKJUJHNGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0930905
• LogD (pH = 7.4): 2.24036
• Log P: 2.3196216
• 摩尔折射率: 101.8537 cm^3
• 极化性: 33.636494 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.08
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6