4-[(dibenzylamino)methyl]piperidin-4-ol

• ChemBase ID: 45199
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N(CC1(CCNCC1)O)(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC1(CCNCC1)CN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O/c23-20(11-13-21-14-12-20)17-22(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-10,21,23H,11-17H2
• InChIKey: PIPXDBRSAWZSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dibenzylamino)methyl]piperidin-4-ol
• IUPAC Traditional name: 4-[(dibenzylamino)methyl]piperidin-4-ol
• Synonyms: 4-[(Dibenzylamino)methyl]-4-piperidinol

Database IDs

• MDL Number: MFCD13193094
• PubChem SID: 162049962
• PubChem CID: 45588415

CALCULATED PROPERTIES

• Acid pKa: 14.329792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9839005
• LogD (pH = 7.4): -1.5836872
• Log P: 2.5165405
• Molar Refractivity: 95.5516 cm^3
• Polarizability: 37.65192 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 140 °C; 132-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%