N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 580300
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H23FN4O3/c1-11(2)24-6-5-21-19(27)16(24)9-17(25)22-10-13-7-12-3-4-14(20)8-15(12)23-18(13)26/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)
• InChIKey: QUKZMCUPKSJRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-[(7-fluoro-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.027691
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2338343
• LogD (pH = 7.4): 0.21581653
• Log P: 0.40363073
• Molar Refractivity: 100.6043 cm^3
• Polarizability: 37.503952 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.41
• LOG S: -2.28
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5