N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 691668
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(CO)CC)C1)CCc1ccccc1
• Canonical SMILES: CCC(NC(=O)C1CCC(=O)N(C1)CCc1ccccc1)(CO)CO
• InChI: InChI=1S/C19H28N2O4/c1-2-19(13-22,14-23)20-18(25)16-8-9-17(24)21(12-16)11-10-15-6-4-3-5-7-15/h3-7,16,22-23H,2,8-14H2,1H3,(H,20,25)
• InChIKey: OIIFVAAHVHNEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: N-[1,1-bis(hydroxymethyl)propyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37981695
• LogD (pH = 7.4): 0.37981662
• Log P: 0.37981728
• Molar Refractivity: 95.345 cm^3
• Polarizability: 37.211594 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.93
• LOG S: -2.54
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8