8-fluoro-2-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 615382
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(C2CN(Cc3[nH]c4c(c(=O)c3)cccc4F)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C19H21FN4O/c1-23-9-7-21-19(23)13-4-3-8-24(11-13)12-14-10-17(25)15-5-2-6-16(20)18(15)22-14/h2,5-7,9-10,13H,3-4,8,11-12H2,1H3,(H,22,25)
• InChIKey: FPDLETHMXOIJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-2-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1H-quinolin-4-one
• Synonyms: 8-fluoro-2-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.229948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.079920776
• LogD (pH = 7.4): 2.0530043
• Log P: 2.355178
• Molar Refractivity: 98.2591 cm^3
• Polarizability: 35.6745 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -3.71
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3