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

• ChemBase编号: 706779
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)CN(C)C
• InChI: InChI=1S/C16H27N7/c1-4-23-15(12-21(2)3)19-20-16(23)13-5-9-22(10-6-13)11-14-17-7-8-18-14/h7-8,13H,4-6,9-12H2,1-3H3,(H,17,18)
• InChIKey: IYFDWMLFCGMDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6080172
• LogD (pH = 7.4): -0.40731025
• Log P: -0.22176853
• 摩尔折射率: 93.8054 cm^3
• 极化性: 35.091057 Å^3
• 极化表面积: 65.87 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.08
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6