1-(3-fluorobenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 37654
• Molecular Formular: C13H14FNO3
• Molecular Mass: 251.2535632
• Monoisotopic Mass: 251.09577153
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C13H14FNO3/c14-11-3-1-2-10(8-11)12(16)15-6-4-9(5-7-15)13(17)18/h1-3,8-9H,4-7H2,(H,17,18)
• InChIKey: BRAXSCSGFGAVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-fluorobenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-Fluorobenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 436093-13-9
• MDL Number: MFCD04035220
• PubChem SID: 161000961
• PubChem CID: 1132665

CALCULATED PROPERTIES

• Acid pKa: 3.8801596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1378089
• LogD (pH = 7.4): -1.7366962
• Log P: 1.4870508
• Molar Refractivity: 63.5281 cm^3
• Polarizability: 23.759233 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false