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

• ChemBase ID: 799207
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C1(=O)[C@H](N(CCN1)Cc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)[C@H]1C
• InChI: InChI=1S/C14H20N2O3/c1-10-14(17)15-6-7-16(10)9-11-4-5-12(18-2)8-13(11)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,17)/t10-/m1/s1
• InChIKey: VRRFLEAHVFVBIE-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one
• IUPAC Traditional name: (3R)-4-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one
• Synonyms: (R)-4-(2,4-dimethoxybenzyl)-3-methylpiperazin-2-one

Database IDs

• CAS Number: 1383146-20-0

CALCULATED PROPERTIES

• Acid pKa: 13.7578125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51872414
• LogD (pH = 7.4): 0.8838874
• Log P: 0.8912561
• Molar Refractivity: 72.8555 cm^3
• Polarizability: 28.421022 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%