2-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}benzonitrile

• ChemBase编号: 588112
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CC)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C17H20N4O2S/c1-2-20-11-9-19-17(20)15-7-5-10-21(13-15)24(22,23)16-8-4-3-6-14(16)12-18/h3-4,6,8-9,11,15H,2,5,7,10,13H2,1H3
• InChIKey: MBJXLJYJONMEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}benzonitrile
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-ylsulfonyl]benzonitrile
• 别名: 2-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2249656
• LogD (pH = 7.4): 1.8644077
• Log P: 1.8934133
• 摩尔折射率: 92.4139 cm^3
• 极化性: 35.938572 Å^3
• 极化表面积: 78.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 78.99 Å^2
• 可自由旋转的化学键: 3