4-{2-[(4-chloronaphthalen-1-yl)oxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46687
• Molecular Formular: C17H21Cl2NO
• Molecular Mass: 326.26074
• Monoisotopic Mass: 325.10001966
• SMILES: c12c(c(ccc1Cl)OCCC1CCNCC1)cccc2.Cl
• Canonical SMILES: Clc1ccc(c2c1cccc2)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C17H20ClNO.ClH/c18-16-5-6-17(15-4-2-1-3-14(15)16)20-12-9-13-7-10-19-11-8-13;/h1-6,13,19H,7-12H2;1H
• InChIKey: RASVFLDCSQNXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-chloronaphthalen-1-yl)oxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 4-{2-[(4-chloronaphthalen-1-yl)oxy]ethyl}piperidine hydrochloride
• Synonyms: 4-{2-[(4-Chloro-1-naphthyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560574
• PubChem SID: 162051450
• PubChem CID: 56830392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6484841
• LogD (pH = 7.4): 1.1048741
• Log P: 3.88007
• Molar Refractivity: 83.4286 cm^3
• Polarizability: 34.099857 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false