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

• ChemBase ID: 238387
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(N1CCC(CC1)OC)Nc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: COC1CCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C14H18N2O5/c1-21-10-4-6-16(7-5-10)14(20)15-9-2-3-12(17)11(8-9)13(18)19/h2-3,8,10,17H,4-7H2,1H3,(H,15,20)(H,18,19)
• InChIKey: KLKWSNPZRACPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378603
• PubChem SID: 164294297
• PubChem CID: 61198597

CALCULATED PROPERTIES

• Acid pKa: 2.611063
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5100509
• LogD (pH = 7.4): -2.216247
• Log P: 1.2899665
• Molar Refractivity: 77.1037 cm^3
• Polarizability: 28.552464 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%