ethyl 4-hydroxy-4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate

• ChemBase ID: 293077
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: O=C(N1CCC(c2ccccc2CCO)(O)CC1)OCC
• Canonical SMILES: OCCc1ccccc1C1(O)CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C16H23NO4/c1-2-21-15(19)17-10-8-16(20,9-11-17)14-6-4-3-5-13(14)7-12-18/h3-6,18,20H,2,7-12H2,1H3
• InChIKey: SRDFYDCDZHTOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
• Synonyms: Ethyl 4-hydroxy-4-(2-(2-hydroxyethyl)phenyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 173943-92-5
• PubChem SID: 180678608
• PubChem CID: 10851269

CALCULATED PROPERTIES

• Acid pKa: 13.983006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88077575
• LogD (pH = 7.4): 0.88077563
• Log P: 0.88077575
• Molar Refractivity: 80.4289 cm^3
• Polarizability: 31.08722 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%