3-(1-ethyl-1H-imidazol-2-yl)-1-(4-methanesulfonylbenzoyl)piperidine

• ChemBase ID: 840424
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(C2CN(C(=O)c3ccc(S(=O)(=O)C)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-3-20-12-10-19-17(20)15-5-4-11-21(13-15)18(22)14-6-8-16(9-7-14)25(2,23)24/h6-10,12,15H,3-5,11,13H2,1-2H3
• InChIKey: HRHOGQBZADUQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-(4-methanesulfonylbenzoyl)piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-(4-methanesulfonylbenzoyl)piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(methylsulfonyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.669682
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45341632
• LogD (pH = 7.4): 1.0931838
• Log P: 1.1222352
• Molar Refractivity: 97.6164 cm^3
• Polarizability: 37.650074 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.11
• LOG S: -3.05
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 4