3-(4-chloro-2-phenylphenoxy)piperidine hydrochloride

• ChemBase ID: 47026
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: c1(c(OC2CNCCC2)ccc(c1)Cl)c1ccccc1.Cl
• Canonical SMILES: Clc1ccc(c(c1)c1ccccc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C17H18ClNO.ClH/c18-14-8-9-17(20-15-7-4-10-19-12-15)16(11-14)13-5-2-1-3-6-13;/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2;1H
• InChIKey: LVJOWMZPQZCIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-phenylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-chloro-2-phenylphenoxy)piperidine hydrochloride
• Synonyms: 5-Chloro[1,1'-biphenyl]-2-yl 3-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560913
• PubChem SID: 162051789
• PubChem CID: 56830896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.003106
• LogD (pH = 7.4): 2.138224
• Log P: 4.168006
• Molar Refractivity: 82.3978 cm^3
• Polarizability: 33.85596 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