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

• ChemBase ID: 823422
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-16(2)21(15-26)23-22(27)20-13-19(28-24-20)14-25-10-8-18(9-11-25)12-17-6-4-3-5-7-17/h3-7,13,16,18,21,26H,8-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: MEZMZHPCFXNURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.307006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9220649
• LogD (pH = 7.4): 2.5892622
• Log P: 2.9890819
• Molar Refractivity: 110.6166 cm^3
• Polarizability: 42.186787 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: 1.98
• LOG S: -3.7
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8