2,6,8-trimethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoline

• ChemBase编号: 728022
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(CN3CCN(CCn4ncnc4)CC3)cc(n1)C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CN1CCN(CC1)CCn1ncnc1)cc(n2)C
• InChI: InChI=1S/C21H28N6/c1-16-10-17(2)21-20(11-16)19(12-18(3)24-21)13-26-6-4-25(5-7-26)8-9-27-15-22-14-23-27/h10-12,14-15H,4-9,13H2,1-3H3
• InChIKey: TXXQODJPQVBNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinoline
• 别名: 2,6,8-trimethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15071702
• LogD (pH = 7.4): 1.6336803
• Log P: 2.620691
• 摩尔折射率: 121.4125 cm^3
• 极化性: 42.916874 Å^3
• 极化表面积: 50.08 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: 3.37
• LOG S: -1.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5