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

• ChemBase ID: 791622
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H22N4O3/c1-23-11-8-21-19(23)18(26)13-6-9-24(10-7-13)20(27)16-12-17(25)14-4-2-3-5-15(14)22-16/h2-5,8,11-13,18,26H,6-7,9-10H2,1H3,(H,22,25)
• InChIKey: GPLNHLWGMKMRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.291687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7478624
• LogD (pH = 7.4): 1.0536036
• Log P: 1.1114283
• Molar Refractivity: 104.0183 cm^3
• Polarizability: 38.24691 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.05
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3