(3R,5R)-1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

• ChemBase ID: 165221
• Molecular Formular: C15H30ClNO4
• Molecular Mass: 323.856
• Monoisotopic Mass: 323.18633613
• SMILES: N1(C[C@H](O)C([C@@H](C1CO)O)O)CCCC1CCCCC1.Cl
• Canonical SMILES: OCC1N(CCCC2CCCCC2)C[C@@H](C([C@@H]1O)O)O.Cl
• InChI: InChI=1S/C15H29NO4.ClH/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11;/h11-15,17-20H,1-10H2;1H/t12?,13-,14-,15?;/m1./s1
• InChIKey: YTHUDNPTOBWSMJ-RZNUZLNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• IUPAC Traditional name: (3R,5R)-1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride
• Synonyms: (2R,3R,4R,5S)-1-(3-Cyclohexylpropyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol Hydrochloride; N-Cyclohexylpropyl Deoxynojirimycin, Hydrochloride

Database IDs

• CAS Number: 1221793-31-2
• PubChem SID: 162259354
• PubChem CID: 71315088

CALCULATED PROPERTIES

• Acid pKa: 12.902202
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2945714
• LogD (pH = 7.4): -0.5228013
• Log P: 0.42277163
• Molar Refractivity: 76.8931 cm^3
• Polarizability: 30.925884 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Low Melting Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C988160

A inhibitor of glucosidase 1.