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

• ChemBase编号: 497246
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(n(c(cn1)CN1C(CN(c2c(OC)cccc2)CC1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C21H32N4O3S/c1-16(2)13-25-18(12-22-21(25)29(5,26)27)15-23-10-11-24(14-17(23)3)19-8-6-7-9-20(19)28-4/h6-9,12,16-17H,10-11,13-15H2,1-5H3
• InChIKey: NBNYRJYDXPCPJY-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)-2-methylpiperazine
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)-2-methylpiperazine

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): 2.629913
• LogD (pH = 7.4): 2.7048116
• Log P: 2.7058551
• 摩尔折射率: 116.9814 cm^3
• 极化性: 45.529118 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: 2.91
• LOG S: -1.83
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4