6-fluoro-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 725610
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)C)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)c1nccn1C)F
• InChI: InChI=1S/C19H21FN4O2/c1-23-9-6-21-18(23)12-4-7-24(8-5-12)19(26)15-11-17(25)22-16-3-2-13(20)10-14(15)16/h2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,25)
• InChIKey: MOLZOQDHYINUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-fluoro-4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3245576
• LogD (pH = 7.4): 0.9878142
• Log P: 1.0204477
• Molar Refractivity: 96.3462 cm^3
• Polarizability: 35.72781 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.62
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2