2-(4-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 621866
• 分子式: C20H38N4O3S
• 平均质量: 414.60572
• 单一同位素质量: 414.2664621
• SMILES: c1(n(c(cn1)CN1CCN(CC1)CCO)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN(CC1)CCO
• InChI: InChI=1S/C20H38N4O3S/c1-4-5-8-24-19(17-23-11-9-22(10-12-23)13-14-25)16-21-20(24)28(26,27)15-6-7-18(2)3/h16,18,25H,4-15,17H2,1-3H3
• InChIKey: XXAVASSLUBWANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2867681
• LogD (pH = 7.4): 2.1195416
• Log P: 2.1530008
• 摩尔折射率: 114.9628 cm^3
• 极化性: 45.47214 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.5
• LOG S: -1.5
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 9