(3S,4R)-1-(anthracene-9-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 863959
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: C(=O)(c1c2c(cc3c1cccc3)cccc2)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C21H21NO3/c1-21(25)10-11-22(13-18(21)23)20(24)19-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19/h2-9,12,18,23,25H,10-11,13H2,1H3/t18-,21+/m0/s1
• InChIKey: BXCIQVXTIBTDAT-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(anthracene-9-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(anthracene-9-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-(9-anthrylcarbonyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1585333
• LogD (pH = 7.4): 2.1585329
• Log P: 2.1585333
• Molar Refractivity: 97.2898 cm^3
• Polarizability: 39.786934 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -4.7
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1