4-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 507685
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: N1(c2nc3c(cc(cc3)Cl)cc2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-27-18-6-2-15(3-7-18)13-25-11-10-24(14-21(25)26)20-9-4-16-12-17(22)5-8-19(16)23-20/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: PUPIRQYQNUMLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(6-chloro-2-quinolinyl)-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.464388
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8809764
• LogD (pH = 7.4): 3.9501567
• Log P: 3.9511163
• Molar Refractivity: 106.3332 cm^3
• Polarizability: 41.73141 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -3.74
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4