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

• ChemBase编号: 556337
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1C1CCN(c2nc3c(nc2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cnc2c(n1)cccc2)CN(C)C
• InChI: InChI=1S/C20H27N7/c1-4-27-19(14-25(2)3)23-24-20(27)15-9-11-26(12-10-15)18-13-21-16-7-5-6-8-17(16)22-18/h5-8,13,15H,4,9-12,14H2,1-3H3
• InChIKey: MJFINHXHIPZCLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8126363
• LogD (pH = 7.4): 1.8515432
• Log P: 1.9104723
• 摩尔折射率: 109.1154 cm^3
• 极化性: 41.778538 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.82
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5