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

• ChemBase ID: 588112
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-ylsulfonyl]benzonitrile
• Synonyms: 2-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2249656
• LogD (pH = 7.4): 1.8644077
• Log P: 1.8934133
• Molar Refractivity: 92.4139 cm^3
• Polarizability: 35.938572 Å^3
• Polar Surface Area: 78.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.65
• Polar Surface Area: 78.99 Å^2
• Rotatable Bonds: 3