N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 655093
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O3/c26-15-6-4-10-25(13-15)20-14(5-3-9-22-20)12-23-21(28)18-11-19(27)16-7-1-2-8-17(16)24-18/h1-3,5,7-9,11,15,26H,4,6,10,12-13H2,(H,23,28)(H,24,27)
• InChIKey: HZPBCOFYBUGCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.341824
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2986654
• LogD (pH = 7.4): 1.911209
• Log P: 1.9790545
• Molar Refractivity: 109.7442 cm^3
• Polarizability: 39.90295 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -3.13
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4