tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 45241
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C(=O)(N1CCC(CC1)(CN(Cc1ccccc1)Cc1ccccc1)O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)CN(Cc1ccccc1)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C25H34N2O3/c1-24(2,3)30-23(28)27-16-14-25(29,15-17-27)20-26(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-13,29H,14-20H2,1-3H3
• InChIKey: VWOFIJPCVHSJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxypiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(dibenzylamino)methyl]-4-hydroxytetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• MDL Number: MFCD13193119
• PubChem SID: 162050004
• PubChem CID: 45588414

CALCULATED PROPERTIES

• Acid pKa: 14.326868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6201932
• LogD (pH = 7.4): 2.232478
• Log P: 3.7997336
• Molar Refractivity: 120.5467 cm^3
• Polarizability: 47.184414 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 93 °C; 92-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%