4-[(2-chlorophenyl)methyl]-1-methylpiperidin-4-ol

• ChemBase ID: 270947
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N1(CCC(Cc2c(Cl)cccc2)(CC1)O)C
• Canonical SMILES: CN1CCC(CC1)(O)Cc1ccccc1Cl
• InChI: InChI=1S/C13H18ClNO/c1-15-8-6-13(16,7-9-15)10-11-4-2-3-5-12(11)14/h2-5,16H,6-10H2,1H3
• InChIKey: IUIZTDATUXVLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-methylpiperidin-4-ol
• Synonyms: 4-[(2-chlorophenyl)methyl]-1-methylpiperidin-4-ol

Database IDs

• MDL Number: MFCD12766274
• PubChem SID: 164326857
• PubChem CID: 50989005

CALCULATED PROPERTIES

• Acid pKa: 14.53218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96027535
• LogD (pH = 7.4): 0.75155175
• Log P: 2.0491767
• Molar Refractivity: 67.7744 cm^3
• Polarizability: 26.417782 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%