benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 61732
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N1CCC(CC1)(CNc1cc(c(cc1)C)C)O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)CNc1ccc(c(c1)C)C)OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17-8-9-20(14-18(17)2)23-16-22(26)10-12-24(13-11-22)21(25)27-15-19-6-4-3-5-7-19/h3-9,14,23,26H,10-13,15-16H2,1-2H3
• InChIKey: FBMFQMXTZPYLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• Synonyms: Benzyl 4-{[(3,4-dimethylphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20444428
• PubChem SID: 162027473
• PubChem CID: 56773883

CALCULATED PROPERTIES

• Acid pKa: 14.323296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2406778
• LogD (pH = 7.4): 3.3031404
• Log P: 3.3039982
• Molar Refractivity: 108.4746 cm^3
• Polarizability: 41.11028 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%