N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide

• ChemBase ID: 565910
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(c2c(NC(=O)c3ncccc3O)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1c1ccc(cc1NC(=O)c1ncccc1O)C(=O)N
• InChI: InChI=1S/C19H22N4O3/c1-12-5-2-3-10-23(12)15-8-7-13(18(20)25)11-14(15)22-19(26)17-16(24)6-4-9-21-17/h4,6-9,11-12,24H,2-3,5,10H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: BUFFDFVGGRSSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide
• Synonyms: N-[5-(aminocarbonyl)-2-(2-methylpiperidin-1-yl)phenyl]-3-hydroxypyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2620687
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1471686
• LogD (pH = 7.4): 1.7934968
• Log P: 2.1553686
• Molar Refractivity: 101.1113 cm^3
• Polarizability: 36.96471 Å^3
• Polar Surface Area: 108.55 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: 3.74
• LOG S: -4.98
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4