1-methyl-4-(1-{5-[(2E)-pent-2-en-3-yl]-4-phenyl-1H-imidazol-1-yl}butan-2-yl)piperazine

• ChemBase编号: 539573
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: n1(c(c(nc1)c1ccccc1)/C(=C/C)/CC)CC(N1CCN(CC1)C)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)Cn1cnc(c1/C(=C/C)/CC)c1ccccc1
• InChI: InChI=1S/C23H34N4/c1-5-19(6-2)23-22(20-11-9-8-10-12-20)24-18-27(23)17-21(7-3)26-15-13-25(4)14-16-26/h5,8-12,18,21H,6-7,13-17H2,1-4H3/b19-5+
• InChIKey: BEMPTICGTUDWEK-PTXOJBNSSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{5-[(2E)-pent-2-en-3-yl]-4-phenyl-1H-imidazol-1-yl}butan-2-yl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{5-[(2E)-pent-2-en-3-yl]-4-phenylimidazol-1-yl}butan-2-yl)piperazine
• 别名: 1-[1-({5-[(1E)-1-ethylprop-1-en-1-yl]-4-phenyl-1H-imidazol-1-yl}methyl)propyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4115791
• LogD (pH = 7.4): 3.239677
• Log P: 4.7036905
• 摩尔折射率: 115.806 cm^3
• 极化性: 46.07617 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.13
• LOG S: -5.25
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7