1-(4-tert-butylphenyl)piperidin-4-one

• ChemBase ID: 263030
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N1(c2ccc(C(C)(C)C)cc2)CCC(=O)CC1
• Canonical SMILES: CC(c1ccc(cc1)N1CCC(=O)CC1)(C)C
• InChI: InChI=1S/C15H21NO/c1-15(2,3)12-4-6-13(7-5-12)16-10-8-14(17)9-11-16/h4-7H,8-11H2,1-3H3
• InChIKey: ZDJNXGXXRPPPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)piperidin-4-one
• Synonyms: 1-(4-tert-butylphenyl)piperidin-4-one

Database IDs

• MDL Number: MFCD11127698
• PubChem SID: 164318940
• PubChem CID: 28369725

CALCULATED PROPERTIES

• Acid pKa: 18.256971
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5682404
• LogD (pH = 7.4): 3.6087673
• Log P: 3.6093092
• Molar Refractivity: 71.6279 cm^3
• Polarizability: 27.318903 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%