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

• ChemBase ID: 583140
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-16-13-21(19-5-3-4-6-20(19)23-16)24-11-12-25(22(26)15-24)14-17-7-9-18(27-2)10-8-17/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: XJSNVTLNNVQGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.516945
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0957985
• LogD (pH = 7.4): 1.7234683
• Log P: 2.8839843
• Molar Refractivity: 105.8064 cm^3
• Polarizability: 41.654377 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: 2.96
• LOG S: -4.36
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4