ethyl 3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoate

• ChemBase ID: 264990
• Molecular Formular: C16H22FNO2
• Molecular Mass: 279.3497832
• Monoisotopic Mass: 279.16345717
• SMILES: C(CC(=O)OCC)(c1ccc(cc1)F)C1CCNCC1
• Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C16H22FNO2/c1-2-20-16(19)11-15(13-7-9-18-10-8-13)12-3-5-14(17)6-4-12/h3-6,13,15,18H,2,7-11H2,1H3
• InChIKey: NDIXCODQDYSFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoate
• Synonyms: ethyl 3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoate

Database IDs

• MDL Number: MFCD14705689
• PubChem SID: 164320900
• PubChem CID: 18071355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6519163
• LogD (pH = 7.4): -0.19445762
• Log P: 2.5796294
• Molar Refractivity: 76.6291 cm^3
• Polarizability: 29.961243 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%