(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

• ChemBase ID: 4114
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: OC[C@H]1CNC[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1CNC[C@H]([C@@H]1O)O
• InChI: InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
• InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
• Synonyms: (3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol

Database IDs

• PubChem SID: 160967546; 46505453
• PubChem CID: 447607

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516852
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.228414
• LogD (pH = 7.4): -3.667671
• Log P: -2.2613895
• Molar Refractivity: 35.4991 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.69
• LOG S: 0.56
• Solubility (Water): 5.38e+02 g/l

DETAILS

DrugBank - DB04545

Drug information: experimental