methyl 2-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}acetate hydrochloride

• ChemBase ID: 55235
• Molecular Formular: C15H21ClFNO2
• Molecular Mass: 301.7841432
• Monoisotopic Mass: 301.12448482
• SMILES: N1(Cc2ccc(F)cc2)CCC(CC(=O)OC)CC1.Cl
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1ccc(cc1)F.Cl
• InChI: InChI=1S/C15H20FNO2.ClH/c1-19-15(18)10-12-6-8-17(9-7-12)11-13-2-4-14(16)5-3-13;/h2-5,12H,6-11H2,1H3;1H
• InChIKey: FMMDEACKWJYXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}acetate hydrochloride
• Synonyms: Methyl [1-(4-fluorobenzyl)piperidin-4-yl]acetate hydrochloride

Database IDs

• MDL Number: MFCD09455702
• PubChem SID: 162059998
• PubChem CID: 17221671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.25500694
• LogD (pH = 7.4): 1.5166148
• Log P: 2.4649508
• Molar Refractivity: 72.5432 cm^3
• Polarizability: 28.122171 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false