(3R)-3-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 808577
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)[C@H](NCCN1)CCc1ccccc1
• Canonical SMILES: O=C1NCCN[C@@H]1CCc1ccccc1
• InChI: InChI=1S/C12H16N2O/c15-12-11(13-8-9-14-12)7-6-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,14,15)/t11-/m1/s1
• InChIKey: GZCOCEJWMLBGQL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: (3R)-3-(2-phenylethyl)piperazin-2-one
• Synonyms: (R)-3-PHENETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.523982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.33320808
• LogD (pH = 7.4): 1.0461158
• Log P: 1.1999726
• Molar Refractivity: 59.2418 cm^3
• Polarizability: 23.385574 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%