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

• ChemBase编号: 476880
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CC(C(=O)C)CCC1)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCCC(C1)C(=O)C)C
• InChI: InChI=1S/C22H31N3O3S/c1-17(2)16-29(27,28)22-23-12-21(25(22)13-19-8-5-4-6-9-19)15-24-11-7-10-20(14-24)18(3)26/h4-6,8-9,12,17,20H,7,10-11,13-16H2,1-3H3
• InChIKey: KDOLFEPVEWFFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}piperidin-3-yl)ethanone
• 别名: 1-(1-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.833542
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9835117
• LogD (pH = 7.4): 3.1415794
• Log P: 3.1440175
• 摩尔折射率: 115.8594 cm^3
• 极化性: 45.620365 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: 3.34
• LOG S: -2.21
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 7