3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(4-methylphenoxy)ethanesulfonyl]piperidine

• ChemBase ID: 451922
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CC)CCC1)CCOc1ccc(cc1)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)S(=O)(=O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3S/c1-3-21-12-10-20-19(21)17-5-4-11-22(15-17)26(23,24)14-13-25-18-8-6-16(2)7-9-18/h6-10,12,17H,3-5,11,13-15H2,1-2H3
• InChIKey: ZEIGSZVVGPDJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(4-methylphenoxy)ethanesulfonyl]piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-[2-(4-methylphenoxy)ethanesulfonyl]piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[2-(4-methylphenoxy)ethyl]sulfonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5640013
• LogD (pH = 7.4): 2.2034454
• Log P: 2.2324512
• Molar Refractivity: 102.2605 cm^3
• Polarizability: 40.262142 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.45
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6