3-[(2,4-dichloronaphthalen-1-yl)oxy]piperidine hydrochloride

• ChemBase ID: 46876
• Molecular Formular: C15H16Cl3NO
• Molecular Mass: 332.65264
• Monoisotopic Mass: 331.02974718
• SMILES: c1(c2c(c(cc1Cl)Cl)cccc2)OC1CNCCC1.Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1OC1CCCNC1)cccc2.Cl
• InChI: InChI=1S/C15H15Cl2NO.ClH/c16-13-8-14(17)15(12-6-2-1-5-11(12)13)19-10-4-3-7-18-9-10;/h1-2,5-6,8,10,18H,3-4,7,9H2;1H
• InChIKey: FZRGFUFVYGTZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichloronaphthalen-1-yl)oxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[(2,4-dichloronaphthalen-1-yl)oxy]piperidine hydrochloride
• Synonyms: 3-[(2,4-Dichloro-1-naphthyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560763
• PubChem SID: 162051639
• PubChem CID: 56830668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9570483
• LogD (pH = 7.4): 2.1264994
• Log P: 4.1143017
• Molar Refractivity: 78.5166 cm^3
• Polarizability: 32.26943 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false