N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-methylpyridine-2-carboxamide

• ChemBase ID: 559472
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2c(CNC(=O)c3nc(ccc3)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-2-8-16(21-13)18(24)20-11-14-6-3-9-19-17(14)22-10-4-7-15(23)12-22/h2-3,5-6,8-9,15,23H,4,7,10-12H2,1H3,(H,20,24)
• InChIKey: KUONEPDZEXNMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-6-methylpyridine-2-carboxamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-6-methyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6519942
• LogD (pH = 7.4): 1.3088558
• Log P: 1.3318748
• Molar Refractivity: 92.797 cm^3
• Polarizability: 34.812744 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -4.29
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4