4-(3-methylphenyl)piperidin-4-ol

• ChemBase ID: 35357
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(c2cc(ccc2)C)(CCNCC1)O
• Canonical SMILES: Cc1cccc(c1)C1(O)CCNCC1
• InChI: InChI=1S/C12H17NO/c1-10-3-2-4-11(9-10)12(14)5-7-13-8-6-12/h2-4,9,13-14H,5-8H2,1H3
• InChIKey: DDGOHIWHCKUFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)piperidin-4-ol
• IUPAC Traditional name: 4-(3-methylphenyl)piperidin-4-ol
• Synonyms: 4-(3-Methylphenyl)piperidin-4-ol

Database IDs

• CAS Number: 71916-57-9
• MDL Number: MFCD08689267
• PubChem SID: 160998664
• PubChem CID: 13544841

CALCULATED PROPERTIES

• Acid pKa: 14.020575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8690683
• LogD (pH = 7.4): -0.69393307
• Log P: 1.2868444
• Molar Refractivity: 57.9611 cm^3
• Polarizability: 22.726591 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false