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

• ChemBase ID: 862133
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N([C@H](c2ccccc2)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: C[C@H](N(C(=O)c1noc(c1)CN1CCC(CC1)O)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-14(15-6-4-3-5-7-15)21(2)19(24)18-12-17(25-20-18)13-22-10-8-16(23)9-11-22/h3-7,12,14,16,23H,8-11,13H2,1-2H3/t14-/m0/s1
• InChIKey: CRDOYHIDFLYFCJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.041336775
• LogD (pH = 7.4): 1.2302206
• Log P: 1.3421396
• Molar Refractivity: 97.1757 cm^3
• Polarizability: 36.742188 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.25
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5