N-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase ID: 551913
• Molecular Formular: C22H33N3O2S
• Molecular Mass: 403.58132
• Monoisotopic Mass: 403.22934831
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(C1CCCCC1)C)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C1CCCCC1)C)C
• InChI: InChI=1S/C22H33N3O2S/c1-18(2)17-28(26,27)22-23-14-21(16-24(3)20-12-8-5-9-13-20)25(22)15-19-10-6-4-7-11-19/h4,6-7,10-11,14,18,20H,5,8-9,12-13,15-17H2,1-3H3
• InChIKey: WFRKHYBEWRFKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC Traditional name: N-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}-N-methylcyclohexanamine
• Synonyms: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7979379
• LogD (pH = 7.4): 4.214647
• Log P: 4.3846445
• Molar Refractivity: 115.0946 cm^3
• Polarizability: 45.54634 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.83
• LOG S: -3.27
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7