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

• ChemBase编号: 641977
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1c(onc1c1ccccc1)N1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1onc(n1)c1ccccc1)CN(C)C
• InChI: InChI=1S/C20H27N7O/c1-4-27-17(14-25(2)3)22-23-19(27)16-10-12-26(13-11-16)20-21-18(24-28-20)15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3
• InChIKey: NWXXYOOJQXAOAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8139995
• LogD (pH = 7.4): 2.8524551
• Log P: 2.9113781
• 摩尔折射率: 122.91 cm^3
• 极化性: 41.43097 Å^3
• 极化表面积: 76.11 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: 1.94
• LOG S: -2.63
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6