4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 685604
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C20H21FN4O2/c1-2-24-10-7-22-19(24)13-5-8-25(9-6-13)20(27)16-12-18(26)23-17-4-3-14(21)11-15(16)17/h3-4,7,10-13H,2,5-6,8-9H2,1H3,(H,23,26)
• InChIKey: ASICFNDOVPQGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-fluoro-1H-quinolin-2-one
• Synonyms: 4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-fluoro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0436149
• LogD (pH = 7.4): 1.6953207
• Log P: 1.7261219
• Molar Refractivity: 101.9474 cm^3
• Polarizability: 37.378803 Å^3
• Polar Surface Area: 67.23 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: 1.56
• LOG S: -3.22
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3