4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase ID: 410154
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C1(=O)C(N(Cc2c(nc3c(c2)ccc(c3)C)c2ccc(cc2)OC)CCN1C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C24H27N3O2/c1-16-5-6-19-14-20(15-27-12-11-26(3)24(28)17(27)2)23(25-22(19)13-16)18-7-9-21(29-4)10-8-18/h5-10,13-14,17H,11-12,15H2,1-4H3
• InChIKey: DXQZQBXETLNQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,3-dimethylpiperazin-2-one
• Synonyms: 4-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-1,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4878924
• LogD (pH = 7.4): 3.8373163
• Log P: 3.9767551
• Molar Refractivity: 115.0157 cm^3
• Polarizability: 47.152443 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: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.85
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4