1-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol

• ChemBase ID: 129965
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1cc(O)ccc1C(O)C(C)N1CCC(O)(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(C(N1CCC(CC1)(O)c1ccccc1)C)O
• InChI: InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3
• InChIKey: QEMSVZNTSXPFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
• IUPAC Traditional name: traxoprodil
• Synonyms: Traxoprodil; CP-101,606; Traxoprodil

Database IDs

• CAS Number: 134234-12-1
• PubChem SID: 162224251
• PubChem CID: 219101; 10065020
• CHEMBL: 17350
• Chemspider ID: 189919
• Unique Ingredient Identifier: UTC046R5HM
• Wikipedia Title: Traxoprodil

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.66286975
• LogD (pH = 7.4): 1.0385036
• Log P: 2.0620441
• Molar Refractivity: 95.1894 cm^3
• Polarizability: 37.28923 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.540815