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

• ChemBase编号: 556024
• 分子式: C21H39N3O3S
• 平均质量: 413.61766
• 单一同位素质量: 413.27121312
• SMILES: c1(n(c(cn1)CN1C(CCO)CCCC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCCCC1CCO
• InChI: InChI=1S/C21H39N3O3S/c1-4-5-13-24-20(17-23-12-7-6-10-19(23)11-14-25)16-22-21(24)28(26,27)15-8-9-18(2)3/h16,18-19,25H,4-15,17H2,1-3H3
• InChIKey: DINGQWOQLUWMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8106105
• LogD (pH = 7.4): 3.2655962
• Log P: 3.2759743
• 摩尔折射率: 115.5903 cm^3
• 极化性: 45.78307 Å^3
• 极化表面积: 75.43 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: 6
• 质子供体: 1
• Log P: 4.47
• LOG S: -3.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 9