1-(1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 723003
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CC(C(=O)C)CCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCCC(C1)C(=O)C)C
• InChI: InChI=1S/C22H31N3O3S/c1-17(2)13-25-21(15-24-11-7-10-20(14-24)18(3)26)12-23-22(25)29(27,28)16-19-8-5-4-6-9-19/h4-6,8-9,12,17,20H,7,10-11,13-16H2,1-3H3
• InChIKey: NDVRBNOFBYVMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.586323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9958575
• LogD (pH = 7.4): 3.1418
• Log P: 3.1440175
• 摩尔折射率: 115.8594 cm^3
• 极化性: 45.617733 Å^3
• 极化表面积: 72.27 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.05
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7