1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine

• ChemBase ID: 129010
• Molecular Formular: C17H26ClNO
• Molecular Mass: 295.84744
• Monoisotopic Mass: 295.17029214
• SMILES: Clc1ccc(cc1)CCCOCCCN1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)CCCOCCCN1CCCCC1
• InChI: InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
• InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine
• IUPAC Traditional name: pitolisant
• Synonyms: BF2.649; Pitolisant

Database IDs

• CAS Number: 903576-44-3
• PubChem SID: 162223312
• PubChem CID: 9948102
• CHEMBL: 462605
• Chemspider ID: 8123714
• Wikipedia Title: Pitolisant

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69885886
• LogD (pH = 7.4): 1.8710146
• Log P: 4.1152673
• Molar Refractivity: 86.8124 cm^3
• Polarizability: 33.85931 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true