4-(1-ethyl-1H-imidazol-2-yl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine

• ChemBase ID: 633470
• Molecular Formular: C17H22FN3O2S
• Molecular Mass: 351.4388832
• Monoisotopic Mass: 351.14167618
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C17H22FN3O2S/c1-3-20-11-8-19-17(20)14-6-9-21(10-7-14)24(22,23)16-12-15(18)5-4-13(16)2/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3
• InChIKey: GJXQFGLJAPBUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(5-fluoro-2-methylphenyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8550384
• LogD (pH = 7.4): 2.5067337
• Log P: 2.537533
• Molar Refractivity: 92.1039 cm^3
• Polarizability: 35.55735 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.38
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3