1-(diphenylmethyl)-4-(1-methyl-1H-imidazole-5-carbonyl)piperazine

• ChemBase编号: 752779
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-24-17-23-16-20(24)22(27)26-14-12-25(13-15-26)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3
• InChIKey: BWBZJBKMEZJQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-(1-methyl-1H-imidazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-(3-methylimidazole-4-carbonyl)piperazine
• 别名: 1-(diphenylmethyl)-4-[(1-methyl-1H-imidazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1618139
• LogD (pH = 7.4): 2.5269566
• Log P: 2.6522782
• 摩尔折射率: 107.6043 cm^3
• 极化性: 40.938465 Å^3
• 极化表面积: 41.37 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: 1.89
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4