1-ethyl-6,7,8-trifluoro-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 688490
• Molecular Formular: C20H19F3N4O2
• Molecular Mass: 404.3856696
• Monoisotopic Mass: 404.14601053
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCn1cc(C(=O)N2CCC(CC2)c2[nH]ccn2)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C20H19F3N4O2/c1-2-26-10-13(18(28)12-9-14(21)15(22)16(23)17(12)26)20(29)27-7-3-11(4-8-27)19-24-5-6-25-19/h5-6,9-11H,2-4,7-8H2,1H3,(H,24,25)
• InChIKey: HIDCPVPQEANBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6,7,8-trifluoro-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-ethyl-6,7,8-trifluoro-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]quinolin-4-one
• Synonyms: 1-ethyl-6,7,8-trifluoro-3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3044696
• LogD (pH = 7.4): 2.0274787
• Log P: 2.0727255
• Molar Refractivity: 101.5329 cm^3
• Polarizability: 36.895447 Å^3
• Polar Surface Area: 69.3 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: 1.36
• LOG S: -3.31
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3