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

• ChemBase编号: 684411
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CCC)CC1)CN(C)C)CC
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H29N7O/c1-5-7-15-18-17(21-25-15)23-10-8-13(9-11-23)16-20-19-14(12-22(3)4)24(16)6-2/h13H,5-12H2,1-4H3
• InChIKey: NHUYJWOKBRYWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(5-propyl-1,2,4-oxadiazol-3-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): 0.51821846
• LogD (pH = 7.4): 1.5562456
• Log P: 1.6151632
• 摩尔折射率: 101.6402 cm^3
• 极化性: 36.62757 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.43
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 7