2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoacetic acid

• ChemBase ID: 59336
• Molecular Formular: C14H16FNO3
• Molecular Mass: 265.2801432
• Monoisotopic Mass: 265.1114216
• SMILES: C1N(CCC(C1)Cc1ccc(cc1)F)C(=O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H16FNO3/c15-12-3-1-10(2-4-12)9-11-5-7-16(8-6-11)13(17)14(18)19/h1-4,11H,5-9H2,(H,18,19)
• InChIKey: MLAQWXTWHSFELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoacetic acid
• IUPAC Traditional name: {4-[(4-fluorophenyl)methyl]piperidin-1-yl}(oxo)acetic acid
• Synonyms: [4-(4-Fluorobenzyl)piperidin-1-yl](oxo)acetic acid

Database IDs

• MDL Number: MFCD18064629
• PubChem SID: 162064099
• PubChem CID: 51342220

CALCULATED PROPERTIES

• Molar Refractivity: 67.6572 cm^3
• Polarizability: 25.715832 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.0364473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2494551
• LogD (pH = 7.4): -1.2422545
• Log P: 2.2351177

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false