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

• ChemBase ID: 471360
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O2S/c1-3-27(25,26)21-22-16-20(17-23(2)19-12-8-5-9-13-19)24(21)15-14-18-10-6-4-7-11-18/h4,6-7,10-11,16,19H,3,5,8-9,12-15,17H2,1-2H3
• InChIKey: VIOKUPNKPYLTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 4.23
• LOG S: -2.47
• Polar Surface Area: 55.2 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.79306
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1919384
• LogD (pH = 7.4): 3.6133883
• Log P: 3.7858102
• Molar Refractivity: 110.854 cm^3
• Polarizability: 43.62689 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8