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

• ChemBase ID: 47027
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: c1(c(OC2CCNCC2)ccc(c1)Cl)c1ccccc1.Cl
• Canonical SMILES: Clc1ccc(c(c1)c1ccccc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C17H18ClNO.ClH/c18-14-6-7-17(20-15-8-10-19-11-9-15)16(12-14)13-4-2-1-3-5-13;/h1-7,12,15,19H,8-11H2;1H
• InChIKey: ZDTAZFHBSUKFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560914
• PubChem SID: 162051790
• PubChem CID: 56830898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5032041
• LogD (pH = 7.4): 1.347523
• Log P: 3.7106028
• Molar Refractivity: 82.6186 cm^3
• Polarizability: 33.855976 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