1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 676062
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-16-18(23-20(22-16)17-6-4-3-5-7-17)14-25-10-12-26(13-11-25)15-19-21-8-9-24(19)2/h3-9H,10-15H2,1-2H3,(H,22,23)
• InChIKey: VMHATCNNKLYLDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.087108314
• LogD (pH = 7.4): 1.6811719
• Log P: 1.8519412
• 摩尔折射率: 115.1258 cm^3
• 极化性: 40.728794 Å^3
• 极化表面积: 52.98 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.74
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5