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

• ChemBase编号: 694802
• 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)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-20(24-16-23-17)22(27)26-14-12-25(13-15-26)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,21H,12-15H2,1H3,(H,23,24)
• InChIKey: QVXWFVOLUHACDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9204235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9992689
• LogD (pH = 7.4): 2.4221363
• Log P: 2.5599723
• 摩尔折射率: 107.2991 cm^3
• 极化性: 40.94367 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4