(2R)-2-methyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine

• ChemBase编号: 684123
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@@H](CNCC1)C
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-11-10-17-8-9-20(11)16(21)14-12(2)18-15(19-14)13-6-4-3-5-7-13/h3-7,11,17H,8-10H2,1-2H3,(H,18,19)/t11-/m1/s1
• InChIKey: CVXIJDAIOGUNBJ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine
• IUPAC传统名: (2R)-2-methyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine
• 别名: (2R)-2-methyl-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.562771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74599874
• LogD (pH = 7.4): 0.9891379
• Log P: 1.6435968
• 摩尔折射率: 92.9381 cm^3
• 极化性: 32.018604 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2