4-(3-chlorobenzoyl)piperidine hydrochloride

• ChemBase ID: 164135
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: C1NCCC(C1)C(=O)c1cccc(c1)Cl.Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9;/h1-3,8-9,14H,4-7H2;1H
• InChIKey: NOFTZHLEMWXDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3-chlorobenzoyl)piperidine hydrochloride
• Synonyms: (3-Chlorophenyl)-4-piperidinylmethanone Hydrochloride; 4-(3-Chlorobenzoyl)piperidine Hydrochloride

Database IDs

• PubChem SID: 162258270
• PubChem CID: 53420695

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C365031

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)