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

• ChemBase编号: 683700
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(C(=O)N3CCN(Cc4n(ccn4)C)CC3)cccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C20H24N6O/c1-23-9-7-21-18(23)15-25-11-13-26(14-12-25)20(27)17-6-4-3-5-16(17)19-22-8-10-24(19)2/h3-10H,11-15H2,1-2H3
• InChIKey: JAYOYDWSSRNZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.055865664
• LogD (pH = 7.4): 1.1160927
• Log P: 1.1511797
• 摩尔折射率: 115.7241 cm^3
• 极化性: 40.17665 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.65
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4