(3R)-3-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 808526
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C1(=O)[C@H](NCCN1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C[C@H]1NCCNC1=O
• InChI: InChI=1S/C13H18N2O3/c1-17-11-4-3-9(8-12(11)18-2)7-10-13(16)15-6-5-14-10/h3-4,8,10,14H,5-7H2,1-2H3,(H,15,16)/t10-/m1/s1
• InChIKey: VQQFURABMYLONT-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3R)-3-[(3,4-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: (R)-3-(3,4-DIMETHOXY-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.891323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90701765
• LogD (pH = 7.4): 0.3360172
• Log P: 0.44006142
• Molar Refractivity: 67.5672 cm^3
• Polarizability: 26.586401 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%