3-[(1-benzylpiperidin-4-yl)oxy]propanamide

• ChemBase ID: 82870
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(Cc2ccccc2)CCC(CC1)OCCC(=O)N
• Canonical SMILES: NC(=O)CCOC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c16-15(18)8-11-19-14-6-9-17(10-7-14)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,16,18)
• InChIKey: RKOOIPLMPUSYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-benzylpiperidin-4-yl)oxy]propanamide
• IUPAC Traditional name: 3-[(1-benzylpiperidin-4-yl)oxy]propanamide
• Synonyms: 3-[(1-Benzylpiperidin-4-yl)oxy]propanamide

Database IDs

• CAS Number: 175203-67-5
• MDL Number: MFCD00178753
• PubChem SID: 162069989
• PubChem CID: 2779233

CALCULATED PROPERTIES

• Acid pKa: 16.438332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4196885
• LogD (pH = 7.4): -0.82875746
• Log P: 0.7838821
• Molar Refractivity: 75.6824 cm^3
• Polarizability: 29.596794 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant