1-[(1R,2R)-1-[4-(benzyloxy)phenyl]-1-hydroxypropan-2-yl]-4-phenylpiperidin-4-ol

• ChemBase ID: 60160
• Molecular Formular: C27H31NO3
• Molecular Mass: 417.53994
• Monoisotopic Mass: 417.23039386
• SMILES: c1c(ccc(c1)[C@H]([C@H](N1CCC(CC1)(O)c1ccccc1)C)O)OCc1ccccc1
• Canonical SMILES: O[C@@H]([C@H](N1CCC(CC1)(O)c1ccccc1)C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H31NO3/c1-21(28-18-16-27(30,17-19-28)24-10-6-3-7-11-24)26(29)23-12-14-25(15-13-23)31-20-22-8-4-2-5-9-22/h2-15,21,26,29-30H,16-20H2,1H3/t21-,26+/m1/s1
• InChIKey: KNKANBIFNHJEQO-RLWLMLJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R)-1-[4-(benzyloxy)phenyl]-1-hydroxypropan-2-yl]-4-phenylpiperidin-4-ol
• IUPAC Traditional name: 1-[(1R,2R)-1-[4-(benzyloxy)phenyl]-1-hydroxypropan-2-yl]-4-phenylpiperidin-4-ol
• Synonyms: 1-{(1R,2R)-2-[4-(Benzyloxy)phenyl]-2-hydroxy-1-methylethyl}-4-phenylpiperidin-4-ol

Database IDs

• MDL Number: MFCD19103285
• PubChem SID: 162025901
• PubChem CID: 12991536

CALCULATED PROPERTIES

• Acid pKa: 13.637418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.214885
• LogD (pH = 7.4): 2.9228308
• Log P: 4.233986
• Molar Refractivity: 124.2843 cm^3
• Polarizability: 48.821014 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false