4-(4-chlorobenzoyl)piperidine

• ChemBase ID: 262037
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C(=O)(c1ccc(cc1)Cl)C1CCNCC1
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C1CCNCC1
• InChI: InChI=1S/C12H14ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-4,10,14H,5-8H2
• InChIKey: IYGWDOXHCPQXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)piperidine
• IUPAC Traditional name: 4-(4-chlorobenzoyl)piperidine
• Synonyms: 4-[(4-chlorophenyl)carbonyl]piperidine; 4-(4-Chlorobenzoyl)piperidine

Database IDs

• CAS Number: 53220-41-0
• MDL Number: MFCD04113538
• PubChem SID: 164317947
• PubChem CID: 2777115

CALCULATED PROPERTIES

• Acid pKa: 16.554249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9835419
• LogD (pH = 7.4): -0.3287617
• Log P: 2.2385159
• Molar Refractivity: 61.6972 cm^3
• Polarizability: 24.09127 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%; 98%