4-(3-chlorobenzoyl)piperidine

• ChemBase ID: 164134
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C1NCCC(C1)C(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCNCC1
• InChI: InChI=1S/C12H14ClNO/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2
• InChIKey: FLHXKXFYBCXERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorobenzoyl)piperidine
• IUPAC Traditional name: 4-(3-chlorobenzoyl)piperidine
• Synonyms: (3-Chlorophenyl)-4-piperidinylmethanone; 4-(3-Chlorobenzoyl)piperidine; (3-Chlorophenyl)(piperidin-4-yl)methanone

Database IDs

• CAS Number: 887354-02-1
• PubChem SID: 162258269
• PubChem CID: 3645096

CALCULATED PROPERTIES

• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.447416
• 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: 24.088827 Å^3

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 212-215°C

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - C365030

4-(3-Chlorobenzoyl)piperidine is an intermediate used in the synthesis of pyrazole-carboxamide derivatives as P2Y12 antagonists for treating cardiovascular disorders.

REFERENCES

• Kunapuli, S., et al.: Curr. Pharmaceut. Design, 9, 2303 (2003)