1-[(3,5-dimethylphenyl)methyl]-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-one

• ChemBase ID: 480962
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C24H27N3O2/c1-16-9-17(2)11-19(10-16)13-26-7-8-27(14-22(26)29)24-21(15-28)12-20-6-4-5-18(3)23(20)25-24/h4-6,9-12,28H,7-8,13-15H2,1-3H3
• InChIKey: PLIHVDABIZABAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)methyl]-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)methyl]-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylbenzyl)-4-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.058198
• LogD (pH = 7.4): 4.2740436
• Log P: 4.277657
• Molar Refractivity: 117.0047 cm^3
• Polarizability: 45.12667 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.49
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4