1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 522832
• 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(C)cccc2)CC1)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H32N4O3S/c1-17-8-5-6-9-20(17)24-12-11-23(18(2)15-24)16-19-14-22-21(29(4,26)27)25(19)10-7-13-28-3/h5-6,8-9,14,18H,7,10-13,15-16H2,1-4H3
• InChIKey: RKPPWXSYEQBVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0172806
• LogD (pH = 7.4): 2.1437526
• Log P: 2.1456287
• 摩尔折射率: 117.7241 cm^3
• 极化性: 45.468376 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.14
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6