4-(8-chloroquinolin-2-yl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase ID: 543089
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: N1(C(=O)CN(c2nc3c(Cl)cccc3cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H20ClN3O/c1-14-10-15(2)12-17(11-14)25-9-8-24(13-20(25)26)19-7-6-16-4-3-5-18(22)21(16)23-19/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: CXEJRVAANRUPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-chloroquinolin-2-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(8-chloroquinolin-2-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• Synonyms: 4-(8-chloro-2-quinolinyl)-1-(3,5-dimethylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343496
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.053541
• LogD (pH = 7.4): 5.068916
• Log P: 5.0691156
• Molar Refractivity: 105.1174 cm^3
• Polarizability: 40.92684 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -4.21
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2