3-amino-1-(2-methoxyphenyl)piperidin-2-one

• ChemBase ID: 276423
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)C(N)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCCC(C1=O)N
• InChI: InChI=1S/C12H16N2O2/c1-16-11-7-3-2-6-10(11)14-8-4-5-9(13)12(14)15/h2-3,6-7,9H,4-5,8,13H2,1H3
• InChIKey: USOYCZDVOSHASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methoxyphenyl)piperidin-2-one
• IUPAC Traditional name: 3-amino-1-(2-methoxyphenyl)piperidin-2-one
• Synonyms: 3-amino-1-(2-methoxyphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19382183
• PubChem SID: 164332333
• PubChem CID: 54594180

CALCULATED PROPERTIES

• Acid pKa: 18.173162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9708452
• LogD (pH = 7.4): -0.3112568
• Log P: 0.6109749
• Molar Refractivity: 61.1461 cm^3
• Polarizability: 24.04728 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%