(1R,3R,6R)-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol

• ChemBase ID: 125989
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: O[C@]1(c2cc(OC)ccc2)C[C@H](O)CC[C@@H]1CN(C)C
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)C[C@H](O)CC[C@@H]1CN(C)C
• InChI: InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/t13-,14-,16+/m1/s1
• InChIKey: LQJLLAOISDVBJM-FMKPAKJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,6R)-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
• IUPAC Traditional name: axomadol
• Synonyms: Axomadol

Database IDs

• CAS Number: 187219-95-0
• PubChem SID: 162220332
• PubChem CID: 10221318
• Chemspider ID: 8396810
• Wikipedia Title: Axomadol

CALCULATED PROPERTIES

• Acid pKa: 13.695766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3098652
• LogD (pH = 7.4): -0.837749
• Log P: 0.990349
• Molar Refractivity: 79.8951 cm^3
• Polarizability: 31.448586 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Investigational New Drug