1-(benzenesulfonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 558215
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(n1ccnc1C1CCN(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H23N3O2S/c1-14(2)20-13-10-18-17(20)15-8-11-19(12-9-15)23(21,22)16-6-4-3-5-7-16/h3-7,10,13-15H,8-9,11-12H2,1-2H3
• InChIKey: NAPBEVUOGUTXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 4-(1-isopropyl-1H-imidazol-2-yl)-1-(phenylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6290648
• LogD (pH = 7.4): 2.268921
• Log P: 2.2979846
• Molar Refractivity: 91.2651 cm^3
• Polarizability: 35.93224 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: 2.53
• LOG S: -3.79
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3