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

• ChemBase ID: 355297
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O3/c1-21-15-6-3-2-5-13(15)14(11-17(21)24)18(25)20-7-4-9-22-10-8-19-16(23)12-22/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,19,23)(H,20,25)
• InChIKey: JXXWLJYIRFRVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.703038
• LogD (pH = 7.4): -0.8633042
• Log P: -0.8291749
• Molar Refractivity: 94.8322 cm^3
• Polarizability: 35.950336 Å^3
• Polar Surface Area: 81.75 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: -0.94
• LOG S: -2.2
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 5