ethyl 4-[(piperidin-4-yl)amino]benzoate

• ChemBase ID: 801003
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(C(=O)OCC)ccc(cc1)NC1CCNCC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC1CCNCC1
• InChI: InChI=1S/C14H20N2O2/c1-2-18-14(17)11-3-5-12(6-4-11)16-13-7-9-15-10-8-13/h3-6,13,15-16H,2,7-10H2,1H3
• InChIKey: QPXQXQMXTZTVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(piperidin-4-yl)amino]benzoate
• IUPAC Traditional name: ethyl 4-(piperidin-4-ylamino)benzoate
• Synonyms: 4-(Piperidin-4-ylamino)-benzoic acid ethyl ester

Database IDs

• CAS Number: 886362-80-7

CALCULATED PROPERTIES

• Acid pKa: 19.37188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7677215
• LogD (pH = 7.4): -1.045437
• Log P: 1.450067
• Molar Refractivity: 73.1821 cm^3
• Polarizability: 27.731754 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%