methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 505243
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCN1CCCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CCN1CCCCC1)C)C
• InChI: InChI=1S/C23H36N4O2S/c1-20(2)17-27-22(18-25(3)14-15-26-12-8-5-9-13-26)16-24-23(27)30(28,29)19-21-10-6-4-7-11-21/h4,6-7,10-11,16,20H,5,8-9,12-15,17-19H2,1-3H3
• InChIKey: OUEHIKOQPQBFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1986241
• LogD (pH = 7.4): 2.9247298
• Log P: 3.4543846
• 摩尔折射率: 124.2415 cm^3
• 极化性: 48.91269 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: 4.25
• LOG S: -1.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9