ethyl 2-phenyl-2-(piperidin-1-yl)acetate

• ChemBase ID: 41223
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(C(C(=O)OCC)c2ccccc2)CCCCC1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C15H21NO2/c1-2-18-15(17)14(13-9-5-3-6-10-13)16-11-7-4-8-12-16/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3
• InChIKey: AGSKYKDXQOBAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-phenyl-2-(piperidin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-phenyl-2-(piperidin-1-yl)acetate
• Synonyms: Ethyl 2-phenyl-2-piperidinoacetate

Database IDs

• CAS Number: 7550-06-3
• MDL Number: MFCD00445824
• PubChem SID: 162045986
• PubChem CID: 202135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3650756
• LogD (pH = 7.4): 2.7856693
• Log P: 2.9576504
• Molar Refractivity: 72.0903 cm^3
• Polarizability: 28.463493 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%