3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoic acid

• ChemBase ID: 265002
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: C(CC(=O)O)(c1ccc(cc1)F)C1CCNCC1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C14H18FNO2/c15-12-3-1-10(2-4-12)13(9-14(17)18)11-5-7-16-8-6-11/h1-4,11,13,16H,5-9H2,(H,17,18)
• InChIKey: XMXZLAZYHDBACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoic acid
• Synonyms: 3-(4-fluorophenyl)-3-(piperidin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD14705691
• PubChem SID: 164320912
• PubChem CID: 17552711

CALCULATED PROPERTIES

• Acid pKa: 4.185821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41149417
• LogD (pH = 7.4): -0.39513484
• Log P: -0.39520252
• Molar Refractivity: 67.1114 cm^3
• Polarizability: 26.039902 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.123

Product Information

• Purity: 95%