1-methyl-4-{2-[4-phenyl-5-(5-propylfuran-2-yl)-1H-imidazol-1-yl]ethyl}piperazine

• ChemBase编号: 769469
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2oc(cc2)CCC)c(ncn1CCN1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CCCc1ccc(o1)c1n(CCN2CCN(CC2)C)cnc1c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-7-20-10-11-21(28-20)23-22(19-8-5-4-6-9-19)24-18-27(23)17-16-26-14-12-25(2)13-15-26/h4-6,8-11,18H,3,7,12-17H2,1-2H3
• InChIKey: JJAJRBNWHYZGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-phenyl-5-(5-propylfuran-2-yl)-1H-imidazol-1-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[4-phenyl-5-(5-propylfuran-2-yl)imidazol-1-yl]ethyl}piperazine
• 别名: 1-methyl-4-{2-[4-phenyl-5-(5-propyl-2-furyl)-1H-imidazol-1-yl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8694238
• LogD (pH = 7.4): 2.6625483
• Log P: 3.7714171
• 摩尔折射率: 114.4222 cm^3
• 极化性: 46.59872 Å^3
• 极化表面积: 37.44 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: 4
• 质子供体: 0
• Log P: 5.23
• LOG S: -5.42
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7