6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 526568
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H26N4O2/c1-14-4-5-17-15(12-14)16(13-18(24)21-17)19(25)20-6-3-7-23-10-8-22(2)9-11-23/h4-5,12-13H,3,6-11H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: HIWDIALYIJRIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9471235
• LogD (pH = 7.4): -0.19792688
• Log P: 0.94410825
• Molar Refractivity: 101.9731 cm^3
• Polarizability: 38.01439 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.06
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5