ethyl 1-{3-[4-(benzyloxy)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase ID: 44111
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: C(=O)(C1CCN(CC1)CCCOc1ccc(OCc2ccccc2)cc1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H31NO4/c1-2-27-24(26)21-13-16-25(17-14-21)15-6-18-28-22-9-11-23(12-10-22)29-19-20-7-4-3-5-8-20/h3-5,7-12,21H,2,6,13-19H2,1H3
• InChIKey: NIEBYRNNEXXTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{3-[4-(benzyloxy)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{3-[4-(benzyloxy)phenoxy]propyl}piperidine-4-carboxylate
• Synonyms: Ethyl 1-{3-[4-(benzyloxy)phenoxy]propyl}-4-piperidinecarboxylate; Ethyl 1-{3-[4-(benzyloxy)phenoxy]propyl}piperidine-4-carboxylate

Database IDs

• CAS Number: 937602-27-2
• MDL Number: MFCD08689798
• PubChem SID: 162048874
• PubChem CID: 18526213

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.321398
• LogD (pH = 7.4): 3.0932956
• Log P: 4.036793
• Molar Refractivity: 114.3811 cm^3
• Polarizability: 44.933346 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%