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

• ChemBase编号: 527686
• 分子式: C19H36N4O2S
• 平均质量: 384.57974
• 单一同位素质量: 384.25589741
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H36N4O2S/c1-5-6-9-23-18(16-22-12-10-21(4)11-13-22)15-20-19(23)26(24,25)14-7-8-17(2)3/h15,17H,5-14,16H2,1-4H3
• InChIKey: RXJGAXZVLWOKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8247691
• LogD (pH = 7.4): 2.7942414
• Log P: 2.843103
• 摩尔折射率: 108.6705 cm^3
• 极化性: 43.00341 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -1.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7