1-methyl-3-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 671851
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-15-7-3-5-9-18(15)25-12-11-24(14-20(25)26)22(28)17-13-23(2)19-10-6-4-8-16(19)21(17)27/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: MYJJOPCGXKLJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-3-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]quinolin-4-one
• Synonyms: 1-methyl-3-{[4-(2-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290148
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1317587
• LogD (pH = 7.4): 2.1317625
• Log P: 2.1317627
• Molar Refractivity: 107.4934 cm^3
• Polarizability: 40.15582 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.23
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2