2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-2-yl]ethan-1-ol

• ChemBase ID: 575272
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(C(=O)N2C(CCO)CCCC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: OCCC1CCCCN1C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-22(14-16-7-3-2-4-8-16)15-18-13-19(21-26-18)20(25)23-11-6-5-9-17(23)10-12-24/h2-4,7-8,13,17,24H,5-6,9-12,14-15H2,1H3
• InChIKey: IBTDLYHYTWGMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-2-yl]ethanol
• Synonyms: 2-{1-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]piperidin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32402068
• LogD (pH = 7.4): 1.7251722
• Log P: 1.8874959
• Molar Refractivity: 102.0025 cm^3
• Polarizability: 38.581055 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.33
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7