ethyl 3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylate hydrochloride

• ChemBase ID: 76292
• Molecular Formular: C15H20Cl3NO2
• Molecular Mass: 352.6838
• Monoisotopic Mass: 351.05596193
• SMILES: N1CC(C(=O)OCC)(Cc2cc(c(cc2)Cl)Cl)CCC1.Cl
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C15H19Cl2NO2.ClH/c1-2-20-14(19)15(6-3-7-18-10-15)9-11-4-5-12(16)13(17)8-11;/h4-5,8,18H,2-3,6-7,9-10H2,1H3;1H
• InChIKey: OMNYVJDNVFKGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxylate hydrochloride
• Synonyms: 3-(3,4-dichlorobenzyl)piperidine-3-ethylcarboxylate hydrochloride

Database IDs

• MDL Number: MFCD03840058
• PubChem SID: 162041198
• PubChem CID: 17998830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7840284
• LogD (pH = 7.4): 2.142644
• Log P: 3.8813179
• Molar Refractivity: 81.2456 cm^3
• Polarizability: 32.250084 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true