5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 500955
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-14-7-12(9-21-17(14)25)16(24)20-8-11-3-1-5-19-15(11)22-6-2-4-13(23)10-22/h1,3,5,7,9,13,23H,2,4,6,8,10H2,(H,20,24)(H,21,25)
• InChIKey: QQELAXQNDIYJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24389
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.16565855
• LogD (pH = 7.4): 0.48570856
• Log P: 0.5141995
• Molar Refractivity: 96.256 cm^3
• Polarizability: 35.681118 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: -1.56
• LOG S: -1.82
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4