5-amino-6-phenylpiperidin-2-one

• ChemBase ID: 276510
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1C(C(CCC1=O)N)c1ccccc1
• Canonical SMILES: NC1CCC(=O)NC1c1ccccc1
• InChI: InChI=1S/C11H14N2O/c12-9-6-7-10(14)13-11(9)8-4-2-1-3-5-8/h1-5,9,11H,6-7,12H2,(H,13,14)
• InChIKey: BKFJIBKJLGSOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-phenylpiperidin-2-one
• IUPAC Traditional name: 5-amino-6-phenylpiperidin-2-one
• Synonyms: 5-amino-6-phenylpiperidin-2-one

Database IDs

• MDL Number: MFCD19348084
• PubChem SID: 164332420
• PubChem CID: 317221

CALCULATED PROPERTIES

• Acid pKa: 12.939241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4381204
• LogD (pH = 7.4): -1.1269382
• Log P: 0.46741414
• Molar Refractivity: 54.1607 cm^3
• Polarizability: 21.538857 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.1

Product Information

• Purity: 95%