4-(4-methoxybenzoyl)piperidine

• ChemBase ID: 252931
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(c1ccc(cc1)OC)C1CCNCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)C1CCNCC1
• InChI: InChI=1S/C13H17NO2/c1-16-12-4-2-10(3-5-12)13(15)11-6-8-14-9-7-11/h2-5,11,14H,6-9H2,1H3
• InChIKey: ZYKYHSIACDLOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzoyl)piperidine
• IUPAC Traditional name: 4-(4-methoxybenzoyl)piperidine
• Synonyms: (4-methoxyphenyl)(piperidin-4-yl)methanone

Database IDs

• CAS Number: 76362-12-4; 25519-82-8
• MDL Number: MFCD00835819
• PubChem SID: 164308841
• PubChem CID: 2740588

CALCULATED PROPERTIES

• Acid pKa: 16.77713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7452579
• LogD (pH = 7.4): -1.0904777
• Log P: 1.4768
• Molar Refractivity: 63.3556 cm^3
• Polarizability: 24.742847 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%; 95+%; 97%; 98%