1-benzyl-4-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine

• ChemBase编号: 350884
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c2n(C3CCN(CC3)Cc3ccccc3)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-3-19-23-16(2)20(24-19)21-22-11-14-26(21)18-9-12-25(13-10-18)15-17-7-5-4-6-8-17/h4-8,11,14,18H,3,9-10,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: GSBRPJWFDRZCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine
• IUPAC传统名: 1-benzyl-4-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidine
• 别名: 1-(1-benzylpiperidin-4-yl)-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.537568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3425013
• LogD (pH = 7.4): 0.83379126
• Log P: 2.6110032
• 摩尔折射率: 115.5662 cm^3
• 极化性: 40.973606 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.19
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5