5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 385675
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C19H25N3O3/c1-14-5-2-3-6-15(14)8-9-20-19(24)18-11-17(25-21-18)13-22-10-4-7-16(23)12-22/h2-3,5-6,11,16,23H,4,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: ZVYSRAVCZOOCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-hydroxy-1-piperidinyl)methyl]-N-[2-(2-methylphenyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4976169
• LogD (pH = 7.4): 1.8288633
• Log P: 1.961374
• Molar Refractivity: 97.4356 cm^3
• Polarizability: 36.668785 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.43
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6