(3S,4R)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 761326
• Molecular Formular: C21H33NO4
• Molecular Mass: 363.49102
• Monoisotopic Mass: 363.24095854
• SMILES: N1(C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C21H33NO4/c1-19(2,3)14-10-13(11-15(17(14)24)20(4,5)6)18(25)22-9-8-21(7,26)16(23)12-22/h10-11,16,23-24,26H,8-9,12H2,1-7H3/t16-,21+/m0/s1
• InChIKey: GOVXIVVDSPTABG-HRAATJIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.734613
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9661016
• LogD (pH = 7.4): 2.964134
• Log P: 2.9661272
• Molar Refractivity: 103.7021 cm^3
• Polarizability: 39.902935 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.83
• LOG S: -3.69
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3