(3S,4S)-1-(2-ethylbenzoyl)piperidine-3,4-diol

• ChemBase ID: 410757
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C14H19NO3/c1-2-10-5-3-4-6-11(10)14(18)15-8-7-12(16)13(17)9-15/h3-6,12-13,16-17H,2,7-9H2,1H3/t12-,13-/m0/s1
• InChIKey: AXUFOQITYGTRCM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-ethylbenzoyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(2-ethylbenzoyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(2-ethylbenzoyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.856993
• LogD (pH = 7.4): 0.85699296
• Log P: 0.8569932
• Molar Refractivity: 69.3934 cm^3
• Polarizability: 26.494688 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.27
• LOG S: -1.25
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2