(1S)-1-[4-(piperidin-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 280649
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(c2ccc(cc2)[C@@H](O)C)CCCCC1
• Canonical SMILES: C[C@@H](c1ccc(cc1)N1CCCCC1)O
• InChI: InChI=1S/C13H19NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8,11,15H,2-4,9-10H2,1H3/t11-/m0/s1
• InChIKey: ZVMGBRBCWHTNKR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(piperidin-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[4-(piperidin-1-yl)phenyl]ethanol
• Synonyms: (1S)-1-(4-piperidin-1-ylphenyl)ethanol

Database IDs

• MDL Number: MFCD09863711
• PubChem SID: 180666180
• PubChem CID: 10104408

CALCULATED PROPERTIES

• Acid pKa: 14.913166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.354203
• LogD (pH = 7.4): 2.5771482
• Log P: 2.580881
• Molar Refractivity: 63.8633 cm^3
• Polarizability: 24.253553 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%