4-[2-(4-chlorophenyl)ethyl]piperidine

• ChemBase ID: 812339
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: C1(CCNCC1)CCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CCC1CCNCC1
• InChI: InChI=1S/C13H18ClN/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h3-6,12,15H,1-2,7-10H2
• InChIKey: AQCBKTINMFHGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)ethyl]piperidine
• Synonyms: 4-[2-(4-CHLORO-PHENYL)-ETHYL]-PIPERIDINE

Database IDs

• CAS Number: 148135-88-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33990458
• LogD (pH = 7.4): 0.7962302
• Log P: 3.5714927
• Molar Refractivity: 65.4858 cm^3
• Polarizability: 25.805506 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%