1-(ethanesulfonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 377040
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H24N4O3S/c1-3-26(24,25)21-11-4-5-15(13-21)18(23)20-16-6-8-17(9-7-16)22-12-10-19-14(22)2/h6-10,12,15H,3-5,11,13H2,1-2H3,(H,20,23)
• InChIKey: LWEHMUJVWLYZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(ethanesulfonyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(ethylsulfonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.353015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.01846433
• LogD (pH = 7.4): 0.83643395
• Log P: 0.970649
• Molar Refractivity: 111.627 cm^3
• Polarizability: 39.700253 Å^3
• Polar Surface Area: 84.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.46
• Polar Surface Area: 84.3 Å^2