1-ethylpiperidin-3-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 128507
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: O=C(OC1CCCN(CC)C1)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN1CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3
• InChIKey: OJYOTLHNSMYONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidin-3-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: N-ethyl-3-piperidyl benzilate
• Synonyms: N-Ethyl-3-piperidyl benzilate

Database IDs

• CAS Number: 3567-12-2
• PubChem SID: 162222814
• PubChem CID: 62504
• CHEMBL: 342669
• Chemspider ID: 56281
• Wikipedia Title: N-Ethyl-3-piperidyl_benzilate

CALCULATED PROPERTIES

• Acid pKa: 11.049585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0378463
• LogD (pH = 7.4): 2.805933
• Log P: 3.5444582
• Molar Refractivity: 98.2301 cm^3
• Polarizability: 38.670094 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)