(2S)-2-methyl-1-[(1S)-1-phenylethyl]piperidin-4-one

• ChemBase ID: 52569
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: C1(=O)CCN([C@H](C1)C)[C@@H](C)c1ccccc1
• Canonical SMILES: O=C1CCN([C@H](C1)C)[C@H](c1ccccc1)C
• InChI: InChI=1S/C14H19NO/c1-11-10-14(16)8-9-15(11)12(2)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m0/s1
• InChIKey: XOGIRAQPVLKDBV-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-1-[(1S)-1-phenylethyl]piperidin-4-one
• IUPAC Traditional name: (2S)-2-methyl-1-[(1S)-1-phenylethyl]piperidin-4-one
• Synonyms: (S)-2-Methyl-1-((S)-1-phenylethyl)piperidin-4-one

Database IDs

• CAS Number: 103539-60-2
• MDL Number: MFCD12031216
• PubChem SID: 162057332
• PubChem CID: 13198301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8309575
• LogD (pH = 7.4): 2.4272058
• Log P: 2.730756
• Molar Refractivity: 65.9137 cm^3
• Polarizability: 25.949856 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.981724

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%