(3S)-3-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 808537
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C1(=O)[C@@H](NCCN1)Cc1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C[C@@H]1NCCNC1=O)OC
• InChI: InChI=1S/C14H20N2O4/c1-18-11-8-13(20-3)12(19-2)7-9(11)6-10-14(17)16-5-4-15-10/h7-8,10,15H,4-6H2,1-3H3,(H,16,17)/t10-/m0/s1
• InChIKey: LWIRPHBMDGIGCJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: (S)-3-(2,4,5-TRIMETHOXY-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.700329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.916051
• LogD (pH = 7.4): 0.2076162
• Log P: 0.28239015
• Molar Refractivity: 74.0304 cm^3
• Polarizability: 29.121614 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%