3-[(4-ethoxypiperidine-1-carbonyl)amino]benzoic acid

• ChemBase ID: 286114
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(N1CCC(CC1)OCC)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-21-13-6-8-17(9-7-13)15(20)16-12-5-3-4-11(10-12)14(18)19/h3-5,10,13H,2,6-9H2,1H3,(H,16,20)(H,18,19)
• InChIKey: KQPJHIMYMDWVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxypiperidine-1-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-(4-ethoxypiperidine-1-carbonylamino)benzoic acid
• Synonyms: 3-[(4-ethoxypiperidin-1-yl)carbonylamino]benzoic acid

Database IDs

• MDL Number: MFCD21602711
• PubChem SID: 180671645
• PubChem CID: 61217224

CALCULATED PROPERTIES

• Acid pKa: 3.9157913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2901387
• LogD (pH = 7.4): -1.905022
• Log P: 1.3003397
• Molar Refractivity: 79.8714 cm^3
• Polarizability: 29.727379 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%