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

• ChemBase ID: 687283
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: C1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)Cc1nccn1C)F
• InChI: InChI=1S/C19H22FN5O2/c1-23-5-4-21-17(23)12-24-6-8-25(9-7-24)19(27)15-11-18(26)22-16-3-2-13(20)10-14(15)16/h2-5,10,15H,6-9,11-12H2,1H3,(H,22,26)
• InChIKey: FFTDMYOECHVXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32816562
• LogD (pH = 7.4): 0.25165552
• Log P: 0.27244002
• Molar Refractivity: 100.099 cm^3
• Polarizability: 37.256424 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.62
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3