4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}quinoline

• ChemBase ID: 828506
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3c4c(ncc3)cccc4)CC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H23N3O2S/c1-27(25,26)18-8-6-17(7-9-18)16-23-12-14-24(15-13-23)21-10-11-22-20-5-3-2-4-19(20)21/h2-11H,12-16H2,1H3
• InChIKey: ZLVFVNINBCWBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}quinoline
• IUPAC Traditional name: 4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}quinoline
• Synonyms: 4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0028648
• LogD (pH = 7.4): 2.003318
• Log P: 2.6508455
• Molar Refractivity: 109.0742 cm^3
• Polarizability: 43.665695 Å^3
• Polar Surface Area: 53.51 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: 2.11
• LOG S: -2.77
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4