1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 468613
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(n(c(cn1)CN1CCN(c2c(OC)cccc2)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C20H30N4O3S/c1-16(2)14-24-17(13-21-20(24)28(4,25)26)15-22-9-11-23(12-10-22)18-7-5-6-8-19(18)27-3/h5-8,13,16H,9-12,14-15H2,1-4H3
• InChIKey: LZFSISLDBKHINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(2-methoxyphenyl)piperazine
• 别名: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2371418
• LogD (pH = 7.4): 2.288583
• Log P: 2.28928
• 摩尔折射率: 112.5626 cm^3
• 极化性: 43.6904 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.51
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4