1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-phenoxyethan-1-one

• ChemBase ID: 855220
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: N1(C(=O)COc2ccccc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)COc1ccccc1
• InChI: InChI=1S/C13H17NO4/c15-11-6-7-14(8-12(11)16)13(17)9-18-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2/t11-,12-/m0/s1
• InChIKey: YHCFMHSCZPADLV-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-phenoxyethanone
• Synonyms: (3S*,4S*)-1-(phenoxyacetyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4382677
• LogD (pH = 7.4): -0.43826795
• Log P: -0.4382677
• Molar Refractivity: 65.0428 cm^3
• Polarizability: 25.651566 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -0.9
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3