[1-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase ID: 58114
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(ccccc1)CCN1CCCC(C1)CO
• Canonical SMILES: OCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C14H21NO/c16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2
• InChIKey: QGBXUMKPLRBNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-phenylethyl)piperidin-3-yl]methanol
• Synonyms: [1-(2-Phenylethyl)piperidin-3-yl]methanol

Database IDs

• CAS Number: 92322-05-9
• MDL Number: MFCD01452809
• PubChem SID: 162062877
• PubChem CID: 23884690

CALCULATED PROPERTIES

• Acid pKa: 15.431464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3448031
• LogD (pH = 7.4): -0.01206168
• Log P: 2.023521
• Molar Refractivity: 67.7992 cm^3
• Polarizability: 26.424215 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false