1-(2,6-dimethylpyridin-4-yl)-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazine

• ChemBase编号: 606193
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H25N5/c1-17-13-21(14-18(2)23-17)25-11-9-24(10-12-25)15-19-3-5-20(6-4-19)26-8-7-22-16-26/h3-8,13-14,16H,9-12,15H2,1-2H3
• InChIKey: SVUMBUIDLCEBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[4-(imidazol-1-yl)phenyl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[4-(1H-imidazol-1-yl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3402772
• LogD (pH = 7.4): 0.13761619
• Log P: 2.461115
• 摩尔折射率: 116.1238 cm^3
• 极化性: 40.81054 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.29
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4