(3S)-3-[(2,5-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 808522
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C1(=O)[C@@H](NCCN1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C[C@@H]1NCCNC1=O)OC
• InChI: InChI=1S/C13H18N2O3/c1-17-10-3-4-12(18-2)9(7-10)8-11-13(16)15-6-5-14-11/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,15,16)/t11-/m0/s1
• InChIKey: AACMNGXYUWOPMI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2,5-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(2,5-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: (S)-3-(2,5-DIMETHOXY-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.867672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7585986
• LogD (pH = 7.4): 0.3652585
• Log P: 0.44006142
• Molar Refractivity: 67.5672 cm^3
• Polarizability: 26.584148 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%