N-[(3-hydroxypiperidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 693966
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCC1(O)CNCCC1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCC1(O)CCCNC1
• InChI: InChI=1S/C13H19N3O3/c1-9-5-10(6-11(17)16-9)12(18)15-8-13(19)3-2-4-14-7-13/h5-6,14,19H,2-4,7-8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: YVLBGDFVLRIZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypiperidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[(3-hydroxypiperidin-3-yl)methyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-[(3-hydroxypiperidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.985738
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.782305
• LogD (pH = 7.4): -3.7762735
• Log P: -1.7835344
• Molar Refractivity: 72.7 cm^3
• Polarizability: 27.331274 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.78
• LOG S: -0.93
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3