1-(4-ethynylphenyl)piperidine

• ChemBase ID: 800381
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: C1CCN(CC1)c1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H15N/c1-2-12-6-8-13(9-7-12)14-10-4-3-5-11-14/h1,6-9H,3-5,10-11H2
• InChIKey: HSVTWKBBVMEXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethynylphenyl)piperidine
• IUPAC Traditional name: 1-(4-ethynylphenyl)piperidine
• Synonyms: 1-(4-Ethynyl-phenyl)-piperidine

Database IDs

• CAS Number: 41876-66-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8066392
• LogD (pH = 7.4): 3.077663
• Log P: 3.0824912
• Molar Refractivity: 57.8009 cm^3
• Polarizability: 22.56005 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%