1,3-bis(4-benzylpiperidin-1-yl)propane-1,3-dione

• ChemBase ID: 230728
• Molecular Formular: C27H34N2O2
• Molecular Mass: 418.57106
• Monoisotopic Mass: 418.26202834
• SMILES: C(=O)(CC(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H34N2O2/c30-26(28-15-11-24(12-16-28)19-22-7-3-1-4-8-22)21-27(31)29-17-13-25(14-18-29)20-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2
• InChIKey: FEBZQXSEKXVOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-benzylpiperidin-1-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(4-benzylpiperidin-1-yl)propane-1,3-dione
• Synonyms: 1,3-Bis-(4-benzyl-piperidin-1-yl)-propane-1,3-dione

Database IDs

• MDL Number: MFCD03964593
• PubChem SID: 164286638
• PubChem CID: 3860270

CALCULATED PROPERTIES

• Acid pKa: 12.606149
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3812175
• LogD (pH = 7.4): 4.3812146
• Log P: 4.3812175
• Molar Refractivity: 124.9922 cm^3
• Polarizability: 48.366875 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.917

Product Information

• Purity: 95%