2-fluoro-5-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid

• ChemBase ID: 237149
• Molecular Formular: C14H17FN2O4
• Molecular Mass: 296.2941832
• Monoisotopic Mass: 296.11723525
• SMILES: C(=O)(N1CCC(CC1)OC)Nc1cc(C(=O)O)c(cc1)F
• Canonical SMILES: COC1CCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C14H17FN2O4/c1-21-10-4-6-17(7-5-10)14(20)16-9-2-3-12(15)11(8-9)13(18)19/h2-3,8,10H,4-7H2,1H3,(H,16,20)(H,18,19)
• InChIKey: SNMBRNKVIVHIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(4-methoxypiperidine-1-carbonylamino)benzoic acid
• Synonyms: 2-fluoro-5-[(4-methoxypiperidin-1-yl)carbonylamino]benzoic acid

Database IDs

• MDL Number: MFCD22369900
• PubChem SID: 164293059
• PubChem CID: 61199356

CALCULATED PROPERTIES

• Acid pKa: 3.1346037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2522421
• LogD (pH = 7.4): -2.370022
• Log P: 1.0862337
• Molar Refractivity: 75.3392 cm^3
• Polarizability: 27.660612 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%