5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-2-cyclohexylpyrimidine

• ChemBase ID: 768113
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2S/c26-28(27,20-9-5-2-6-10-20)25-13-11-24(12-14-25)17-18-15-22-21(23-16-18)19-7-3-1-4-8-19/h2,5-6,9-10,15-16,19H,1,3-4,7-8,11-14,17H2
• InChIKey: UOAYATGOOHUZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-2-cyclohexylpyrimidine
• IUPAC Traditional name: 5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-2-cyclohexylpyrimidine
• Synonyms: 2-cyclohexyl-5-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0714343
• LogD (pH = 7.4): 3.2230523
• Log P: 3.225372
• Molar Refractivity: 111.1629 cm^3
• Polarizability: 43.650352 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -3.55
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4