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

• ChemBase ID: 487877
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-22-10-13-24(15)12-9-16-6-4-5-11-25(16)21(27)18-14-20(26)23-19-8-3-2-7-17(18)19/h2-3,7-8,10,13-14,16H,4-6,9,11-12H2,1H3,(H,23,26)
• InChIKey: AMXGEBIQQMXHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71585244
• LogD (pH = 7.4): 1.483779
• Log P: 1.7287236
• Molar Refractivity: 105.9528 cm^3
• Polarizability: 39.52964 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -2.94
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4