benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate

• ChemBase ID: 61569
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(N1CCC(CC1)(CNc1ccccc1)O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)CNc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-19(25-15-17-7-3-1-4-8-17)22-13-11-20(24,12-14-22)16-21-18-9-5-2-6-10-18/h1-10,21,24H,11-16H2
• InChIKey: JFFNFUMDVAEEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate
• Synonyms: benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate; Benzyl 4-hydroxy-4-[(phenylamino)methyl]-piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD19686119
• PubChem SID: 162027310
• PubChem CID: 20286530

CALCULATED PROPERTIES

• Acid pKa: 14.323296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2577171
• LogD (pH = 7.4): 2.276905
• Log P: 2.2771554
• Molar Refractivity: 98.3922 cm^3
• Polarizability: 37.582367 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Gum °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%