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

• ChemBase ID: 20728
• Molecular Formular: C18H27Cl2NO
• Molecular Mass: 344.31908
• Monoisotopic Mass: 343.14696985
• SMILES: c1(c(OCC2CNCCC2)ccc(c1)Cl)C1CCCCC1.Cl
• Canonical SMILES: Clc1ccc(c(c1)C1CCCCC1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C18H26ClNO.ClH/c19-16-8-9-18(21-13-14-5-4-10-20-12-14)17(11-16)15-6-2-1-3-7-15;/h8-9,11,14-15,20H,1-7,10,12-13H2;1H
• InChIKey: JZTISQJPPBOJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-cyclohexylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-chloro-2-cyclohexylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(4-Chloro-2-cyclohexylphenoxy)methyl] piperidine hydrochloride

Database IDs

• MDL Number: MFCD09997059
• PubChem SID: 160984035
• PubChem CID: 46735622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4586369
• LogD (pH = 7.4): 2.1162243
• Log P: 4.6805243
• Molar Refractivity: 88.3932 cm^3
• Polarizability: 34.951763 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