3-{[(4-chloronaphthalen-1-yl)oxy]methyl}piperidine hydrochloride

• ChemBase ID: 47284
• Molecular Formular: C16H19Cl2NO
• Molecular Mass: 312.23416
• Monoisotopic Mass: 311.08436959
• SMILES: c12c(c(ccc1OCC1CNCCC1)Cl)cccc2.Cl
• Canonical SMILES: Clc1ccc(c2c1cccc2)OCC1CCCNC1.Cl
• InChI: InChI=1S/C16H18ClNO.ClH/c17-15-7-8-16(14-6-2-1-5-13(14)15)19-11-12-4-3-9-18-10-12;/h1-2,5-8,12,18H,3-4,9-11H2;1H
• InChIKey: CYBGCJDNRDDMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chloronaphthalen-1-yl)oxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[(4-chloronaphthalen-1-yl)oxy]methyl}piperidine hydrochloride
• Synonyms: 4-Chloro-1-naphthyl 3-piperidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD08727956
• PubChem SID: 162052047
• PubChem CID: 17178022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33312446
• LogD (pH = 7.4): 0.99071175
• Log P: 3.5550117
• Molar Refractivity: 78.6518 cm^3
• Polarizability: 32.253647 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false