1-[4-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase ID: 272462
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)C)CCC(Nc2ccccc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1ccccc1
• InChI: InChI=1S/C13H18N2O/c1-11(16)15-9-7-13(8-10-15)14-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
• InChIKey: MQODVIREANLFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(phenylamino)piperidin-1-yl]ethanone
• Synonyms: 1-[4-(phenylamino)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD12049473
• PubChem SID: 164328372
• PubChem CID: 43756053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6062955
• LogD (pH = 7.4): 0.69841325
• Log P: 0.69972444
• Molar Refractivity: 65.9741 cm^3
• Polarizability: 24.839872 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%