5-[(4-benzylpiperidin-1-yl)methyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 845529
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](C(C)(C)C)CO
• Canonical SMILES: OC[C@H](C(C)(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-23(2,3)21(16-27)24-22(28)20-14-19(29-25-20)15-26-11-9-18(10-12-26)13-17-7-5-4-6-8-17/h4-8,14,18,21,27H,9-13,15-16H2,1-3H3,(H,24,28)/t21-/m1/s1
• InChIKey: QRSATORMTSDHNV-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1S)-1-(hydroxymethyl)-2,2-dimethylpropyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.303867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3000697
• LogD (pH = 7.4): 2.9672656
• Log P: 3.3670828
• Molar Refractivity: 115.0147 cm^3
• Polarizability: 44.02683 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -4.1
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8