2-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase ID: 340071
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: c1c(=O)c(coc1CN1C[C@H]([C@H](CC1)CO)O)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C13H19NO5/c1-18-13-8-19-10(4-11(13)16)5-14-3-2-9(7-15)12(17)6-14/h4,8-9,12,15,17H,2-3,5-7H2,1H3/t9-,12-/m1/s1
• InChIKey: QUXMZRYPCAIZDS-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxypyran-4-one
• Synonyms: 2-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9254107
• LogD (pH = 7.4): -0.9794099
• Log P: -0.93359464
• Molar Refractivity: 71.5487 cm^3
• Polarizability: 27.020937 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.88
• LOG S: 0.57
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4