1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine

• ChemBase编号: 680534
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C15H21N5/c1-12-7-15(8-13(2)18-12)20-5-3-19(4-6-20)10-14-9-16-11-17-14/h7-9,11H,3-6,10H2,1-2H3,(H,16,17)
• InChIKey: KUFXAIGGNAHJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine

理论计算性质

JChem

• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.90873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3198364
• LogD (pH = 7.4): -1.0296334
• Log P: 0.66095215
• 摩尔折射率: 80.608 cm^3
• 极化性: 30.506182 Å^3

Provided by Chembridge

• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -0.9