1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 258073
• Molecular Formular: C13H15FN2O3
• Molecular Mass: 266.2682032
• Monoisotopic Mass: 266.10667057
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)Nc1c(F)cccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C13H15FN2O3/c14-10-5-1-2-6-11(10)15-13(19)16-7-3-4-9(8-16)12(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,19)(H,17,18)
• InChIKey: KPDQYWXXBXYFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: 1-{[(2-fluorophenyl)amino]carbonyl}piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444821
• PubChem SID: 164313983
• PubChem CID: 16228257

CALCULATED PROPERTIES

• Acid pKa: 4.020826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20698458
• LogD (pH = 7.4): -1.4505589
• Log P: 1.6964828
• Molar Refractivity: 67.8354 cm^3
• Polarizability: 25.115553 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.212

Product Information

• Purity: 95%