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

• ChemBase ID: 592655
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H18N4O2/c23-16-11-15(21-14-4-2-1-3-13(14)16)18(24)22-9-5-12(6-10-22)17-19-7-8-20-17/h1-4,7-8,11-12H,5-6,9-10H2,(H,19,20)(H,21,23)
• InChIKey: WETBGQBVTLSEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.297186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7233321
• LogD (pH = 7.4): 1.3972129
• Log P: 1.3672945
• Molar Refractivity: 93.1313 cm^3
• Polarizability: 34.01442 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -2.84
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2