1-methyl-4-{1-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-yl}piperazine

• ChemBase编号: 702928
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(n(cnc1c1ccccc1)CC(N1CCN(CC1)C)CC)c1nc(ccc1)C
• Canonical SMILES: CCC(N1CCN(CC1)C)Cn1cnc(c1c1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C24H31N5/c1-4-21(28-15-13-27(3)14-16-28)17-29-18-25-23(20-10-6-5-7-11-20)24(29)22-12-8-9-19(2)26-22/h5-12,18,21H,4,13-17H2,1-3H3
• InChIKey: YJBJJJSGSIZTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-yl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[5-(6-methylpyridin-2-yl)-4-phenylimidazol-1-yl]butan-2-yl}piperazine
• 别名: 1-methyl-4-(1-{[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}propyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5283125
• LogD (pH = 7.4): 2.1975117
• Log P: 3.7831635
• 摩尔折射率: 118.762 cm^3
• 极化性: 48.88529 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.39
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6