2-(phenylamino)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 273154
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CNc2ccccc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CNc1ccccc1
• InChI: InChI=1S/C13H18N2O/c16-13(15-9-5-2-6-10-15)11-14-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2
• InChIKey: HSBBNLFNMOOMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(phenylamino)-1-(piperidin-1-yl)ethanone
• Synonyms: 2-(phenylamino)-1-(piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD01700292
• PubChem SID: 164329064
• PubChem CID: 3030618

CALCULATED PROPERTIES

• Acid pKa: 17.332516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4142627
• LogD (pH = 7.4): 1.4147763
• Log P: 1.4147829
• Molar Refractivity: 66.094 cm^3
• Polarizability: 24.83962 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%