3-amino-1-benzylpiperidin-2-one

• ChemBase ID: 244711
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)C(N)CCC1)Cc1ccccc1
• Canonical SMILES: NC1CCCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O/c13-11-7-4-8-14(12(11)15)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,13H2
• InChIKey: ZRGMEPVPIGRPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19679421
• PubChem SID: 164300621
• PubChem CID: 18679245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8433867
• LogD (pH = 7.4): -0.2302103
• Log P: 0.83516085
• Molar Refractivity: 59.5179 cm^3
• Polarizability: 23.383307 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%