3-amino-1-phenylpiperidin-2-one

• ChemBase ID: 274858
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C(N)CCC1)c1ccccc1
• Canonical SMILES: NC1CCCN(C1=O)c1ccccc1
• InChI: InChI=1S/C11H14N2O/c12-10-7-4-8-13(11(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2
• InChIKey: XYZGJLDFMCEELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylpiperidin-2-one
• IUPAC Traditional name: 3-amino-1-phenylpiperidin-2-one
• Synonyms: 3-amino-1-phenylpiperidin-2-one

Database IDs

• MDL Number: MFCD18839002
• PubChem SID: 164330768
• PubChem CID: 50938598

CALCULATED PROPERTIES

• Acid pKa: 18.221663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8132027
• LogD (pH = 7.4): -0.1536246
• Log P: 0.7686462
• Molar Refractivity: 54.6829 cm^3
• Polarizability: 21.529627 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%