4-{3-[5-(3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazin-2-one

• ChemBase编号: 524178
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(c(n(c1)CCCN1CC(=O)NCC1)c1cc(ccc1)C)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1)CCCn1cnc(c1c1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18-7-5-10-20(15-18)23-22(19-8-3-2-4-9-19)25-17-27(23)13-6-12-26-14-11-24-21(28)16-26/h2-5,7-10,15,17H,6,11-14,16H2,1H3,(H,24,28)
• InChIKey: HOXLKWIRKYESFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazin-2-one
• IUPAC传统名: 4-{3-[5-(3-methylphenyl)-4-phenylimidazol-1-yl]propyl}piperazin-2-one
• 别名: 4-{3-[5-(3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.489085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.296009
• LogD (pH = 7.4): 2.836725
• Log P: 2.9939716
• 摩尔折射率: 112.4476 cm^3
• 极化性: 45.71938 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6