ethyl 4-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-amido)piperidine-1-carboxylate

• ChemBase ID: 654554
• Molecular Formular: C18H20FN3O4
• Molecular Mass: 361.3675032
• Monoisotopic Mass: 361.14378436
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C18H20FN3O4/c1-2-26-18(25)22-8-6-11(7-9-22)21-17(24)13-10-20-15-12(16(13)23)4-3-5-14(15)19/h3-5,10-11H,2,6-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: JZDVPTKELWQEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(8-fluoro-4-oxo-1H-quinoline-3-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(8-fluoro-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1397395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3170307
• LogD (pH = 7.4): 0.91372275
• Log P: 1.326408
• Molar Refractivity: 94.1228 cm^3
• Polarizability: 34.80814 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.64
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 4