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

• ChemBase编号: 365647
• 分子式: C19H34N4O2S
• 平均质量: 382.56386
• 单一同位素质量: 382.24024735
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C1CCCCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C19H34N4O2S/c1-16(2)14-23-18(13-20-19(23)26(3,24)25)15-21-9-11-22(12-10-21)17-7-5-4-6-8-17/h13,16-17H,4-12,14-15H2,1-3H3
• InChIKey: SHUFUAIPQZNCRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20848472
• LogD (pH = 7.4): 1.903127
• Log P: 2.3551016
• 摩尔折射率: 106.6151 cm^3
• 极化性: 42.27687 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -0.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4