(2S)-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-phenylacetamide

• ChemBase ID: 477970
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@H](c2ccccc2)O)CC1)C
• Canonical SMILES: O=C([C@H](c1ccccc1)O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-17(24)11-16(13-21-22)23-9-7-14(8-10-23)12-20-19(26)18(25)15-5-3-2-4-6-15/h2-6,11,13-14,18,25H,7-10,12H2,1H3,(H,20,26)/t18-/m0/s1
• InChIKey: YWFIRXIHKDMSJS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-hydroxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-phenylacetamide
• Synonyms: (2S)-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21213149
• LogD (pH = 7.4): 0.21212913
• Log P: 0.21213292
• Molar Refractivity: 100.2555 cm^3
• Polarizability: 37.48314 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.36
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5