1-(2-chlorobenzenesulfonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 315871
• Molecular Formular: C17H22ClN3O2S
• Molecular Mass: 367.89348
• Monoisotopic Mass: 367.11212564
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)C(C)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1S(=O)(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C17H22ClN3O2S/c1-13(2)21-11-9-19-17(21)14-6-5-10-20(12-14)24(22,23)16-8-4-3-7-15(16)18/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3
• InChIKey: SIHAZPVPZAYUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)-3-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-[(2-chlorophenyl)sulfonyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4032323
• LogD (pH = 7.4): 3.0305696
• Log P: 3.0579367
• Molar Refractivity: 95.9159 cm^3
• Polarizability: 37.85194 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: 2.95
• LOG S: -4.4
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3