N-methyl-N-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}cyclohexanamine

• ChemBase编号: 569939
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C1CCCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(C1CCCCC1)C)C
• InChI: InChI=1S/C22H33N3O2S/c1-18(2)15-25-21(16-24(3)20-12-8-5-9-13-20)14-23-22(25)28(26,27)17-19-10-6-4-7-11-19/h4,6-7,10-11,14,18,20H,5,8-9,12-13,15-17H2,1-3H3
• InChIKey: FCPPLBGFMOIKMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7928712
• LogD (pH = 7.4): 4.2129354
• Log P: 4.3846445
• 摩尔折射率: 115.0946 cm^3
• 极化性: 45.543674 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -2.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7