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

• ChemBase编号: 455268
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-19(23-20(22-15)16-6-3-2-4-7-16)21(27)25-12-10-24(11-13-25)17-8-5-9-18(26)14-17/h2-9,14,26H,10-13H2,1H3,(H,22,23)
• InChIKey: GIHBOLAKDADHSF-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]phenol
• IUPAC传统名: 3-[4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-1-yl]phenol
• 别名: 3-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.70506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.191044
• LogD (pH = 7.4): 3.1954403
• Log P: 3.1976247
• 摩尔折射率: 116.2934 cm^3
• 极化性: 39.98756 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.49
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3