1-[(4-chlorophenyl)methanesulfonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 494824
• Molecular Formular: C17H22ClN3O2S
• Molecular Mass: 367.89348
• Monoisotopic Mass: 367.11212564
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CC)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O2S/c1-2-20-12-9-19-17(20)15-7-10-21(11-8-15)24(22,23)13-14-3-5-16(18)6-4-14/h3-6,9,12,15H,2,7-8,10-11,13H2,1H3
• InChIKey: GPDKYMGDXOKBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methanesulfonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methanesulfonyl]-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-[(4-chlorobenzyl)sulfonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5650959
• LogD (pH = 7.4): 2.2167912
• Log P: 2.2475905
• Molar Refractivity: 96.2385 cm^3
• Polarizability: 37.855186 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -4.33
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4