2-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methoxybenzamide

• ChemBase ID: 499332
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H18N2O4/c1-19-8-2-3-9(11(16)6-8)13(18)15-10-4-5-14-7-12(10)17/h2-3,6,10,12,14,16-17H,4-5,7H2,1H3,(H,15,18)/t10-,12-/m1/s1
• InChIKey: DUKSEUXWZLTSSQ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methoxybenzamide
• IUPAC Traditional name: 2-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methoxybenzamide
• Synonyms: 2-hydroxy-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.082645
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8507118
• LogD (pH = 7.4): -1.4513136
• Log P: -0.8599186
• Molar Refractivity: 69.7307 cm^3
• Polarizability: 26.95698 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.59
• LOG S: -1.07
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 3