3-{[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 614828
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-20(24-21(23-16)18-7-3-2-4-8-18)22(28)26-12-10-25(11-13-26)15-17-6-5-9-19(27)14-17/h2-9,14,27H,10-13,15H2,1H3,(H,23,24)
• InChIKey: KZCGLRQXGVQNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-1-yl]methyl}phenol
• 别名: 3-({4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.386941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2442598
• LogD (pH = 7.4): 2.9995425
• Log P: 3.0309775
• 摩尔折射率: 120.4075 cm^3
• 极化性: 42.216568 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.25
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4