2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase ID: 458854
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: N1(C(=O)C(=O)Nc2noc(c2)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C16H25N3O4/c1-10(2)7-12-9-19(6-5-16(12,4)22)15(21)14(20)17-13-8-11(3)23-18-13/h8,10,12,22H,5-7,9H2,1-4H3,(H,17,18,20)/t12-,16+/m0/s1
• InChIKey: YYPCKLPOMLDLHU-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC Traditional name: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• Synonyms: 2-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.25895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2236329
• LogD (pH = 7.4): 1.2230698
• Log P: 1.2236403
• Molar Refractivity: 87.7662 cm^3
• Polarizability: 32.554344 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -1.99
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4