[(4-fluorophenyl)methyl]({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 434000
• 分子式: C22H26FN3O2S
• 平均质量: 415.5241432
• 单一同位素质量: 415.17297631
• SMILES: c1(n(c(cn1)CN(Cc1ccc(F)cc1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2S/c1-25(16-19-10-12-20(23)13-11-19)17-21-15-24-22(29(2,27)28)26(21)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14,16-17H2,1-2H3
• InChIKey: YWBRXUJSMBKVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl})methylamine
• 别名: (4-fluorobenzyl)methyl{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4318733
• LogD (pH = 7.4): 3.7823558
• Log P: 3.7892864
• 摩尔折射率: 114.6042 cm^3
• 极化性: 44.39598 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.77
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8