[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol

• ChemBase ID: 796349
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: C(O)[C@H]1[C@@H](CCN(C1)C)c1ccc(cc1)F
• Canonical SMILES: OC[C@@H]1CN(C)CC[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1
• InChIKey: CXRHUYYZISIIMT-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
• Synonyms: (3S,4R)-4-(4-Fluorophenyl)-1-Methyl-3-piperidineMethanol

Database IDs

• CAS Number: 105812-81-5

CALCULATED PROPERTIES

• Acid pKa: 15.411481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.554997
• LogD (pH = 7.4): 0.09511533
• Log P: 1.5739115
• Molar Refractivity: 63.2916 cm^3
• Polarizability: 24.208626 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%