3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 485973
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C20H21FN4O2/c1-2-24-11-8-22-19(24)13-6-9-25(10-7-13)20(27)15-12-23-17-14(18(15)26)4-3-5-16(17)21/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,23,26)
• InChIKey: NBEIZNGDUDJSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.141389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4816321
• LogD (pH = 7.4): 1.6930319
• Log P: 1.8538009
• Molar Refractivity: 101.762 cm^3
• Polarizability: 37.308308 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: 2.44
• LOG S: -3.97
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3