4-[bis(4-ethoxyphenyl)methyl]piperidine

• ChemBase ID: 34529
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C1C(CCNC1)C(c1ccc(cc1)OCC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(c1ccc(cc1)OCC)C1CCNCC1
• InChI: InChI=1S/C22H29NO2/c1-3-24-20-9-5-17(6-10-20)22(19-13-15-23-16-14-19)18-7-11-21(12-8-18)25-4-2/h5-12,19,22-23H,3-4,13-16H2,1-2H3
• InChIKey: SLBWETXQSUZRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-ethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[bis(4-ethoxyphenyl)methyl]piperidine
• Synonyms: 4-[Bis(4-ethoxyphenyl)methyl]piperidine

Database IDs

• MDL Number: MFCD07365357
• PubChem SID: 160997836
• PubChem CID: 5304871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1104524
• LogD (pH = 7.4): 1.5685052
• Log P: 4.3419757
• Molar Refractivity: 103.1472 cm^3
• Polarizability: 40.441994 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false