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

• ChemBase ID: 314061
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)CO
• InChI: InChI=1S/C20H27N3O4/c24-13-17(14-25)21-20(26)19-11-18(27-22-19)12-23-8-6-16(7-9-23)10-15-4-2-1-3-5-15/h1-5,11,16-17,24-25H,6-10,12-14H2,(H,21,26)
• InChIKey: PLJLPVPHERYPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.282556
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0123106
• LogD (pH = 7.4): 0.6548754
• Log P: 1.0546767
• Molar Refractivity: 103.1647 cm^3
• Polarizability: 39.149017 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.7
• LOG S: -2.52
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 8