1-benzyl-4-chloropiperidine hydrochloride

• ChemBase ID: 88497
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: N1(Cc2ccccc2)CCC(Cl)CC1.Cl
• Canonical SMILES: ClC1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H16ClN.ClH/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;/h1-5,12H,6-10H2;1H
• InChIKey: OHKKMIMUBHLTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-chloropiperidine hydrochloride
• IUPAC Traditional name: 1-benzyl-4-chloropiperidine hydrochloride
• Synonyms: 1-Benzyl-4-chloropiperidine hydrochloride

Database IDs

• CAS Number: 21937-57-5
• PubChem SID: 162075443
• PubChem CID: 44147238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.36226532
• LogD (pH = 7.4): 1.3702447
• Log P: 2.587294
• Molar Refractivity: 61.376 cm^3
• Polarizability: 23.99353 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant