5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methoxyphenyl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 687689
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,14-4-6-16(26-3)7-5-14)21-19(25)18-12-17(27-22-18)13-23-10-8-15(24)9-11-23/h4-7,12,15,24H,8-11,13H2,1-3H3,(H,21,25)
• InChIKey: RAXJXCQNPJZCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methoxyphenyl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methoxyphenyl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(4-methoxyphenyl)-1-methylethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.464855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14281467
• LogD (pH = 7.4): 1.1292775
• Log P: 1.2413689
• Molar Refractivity: 103.3804 cm^3
• Polarizability: 39.27417 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.11
• LOG S: -3.33
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6