4-(2-phenylethynyl)piperidine hydrochloride

• ChemBase ID: 796712
• Molecular Formular: C13H16ClN
• Molecular Mass: 221.72584
• Monoisotopic Mass: 221.0971272
• SMILES: Cl.C1(CCNCC1)C#Cc1ccccc1
• Canonical SMILES: N1CCC(CC1)C#Cc1ccccc1.Cl
• InChI: InChI=1S/C13H15N.ClH/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;/h1-5,13-14H,8-11H2;1H
• InChIKey: YNWOVPGZXSAEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethynyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-phenylethynyl)piperidine hydrochloride
• Synonyms: 4-(Phenylethynyl)piperidine hydrochloride

Database IDs

• CAS Number: 654663-00-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6765222
• LogD (pH = 7.4): -0.14889282
• Log P: 2.5521548
• Molar Refractivity: 57.1109 cm^3
• Polarizability: 22.968323 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%