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

• ChemBase编号: 637133
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-2-24-16(19-13-20-24)12-23-10-6-9-15(11-23)18-21-17(22-25-18)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3
• InChIKey: FEKQBSSQXDDARF-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-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-phenyl-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): 1.1579671
• LogD (pH = 7.4): 2.602062
• Log P: 2.7858212
• 摩尔折射率: 118.8639 cm^3
• 极化性: 36.603706 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.17
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5