2-(3,5-dimethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethan-1-one

• ChemBase ID: 239337
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)COc2cc(cc(c2)C)C)C[C@H](NCC1)C
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)COc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H22N2O2/c1-11-6-12(2)8-14(7-11)19-10-15(18)17-5-4-16-13(3)9-17/h6-8,13,16H,4-5,9-10H2,1-3H3/t13-/m1/s1
• InChIKey: SOSWGPBKUBXIJT-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
• Synonyms: 2-(3,5-dimethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD22392058
• PubChem SID: 164295247
• PubChem CID: 71756389

CALCULATED PROPERTIES

• Acid pKa: 16.560682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50940317
• LogD (pH = 7.4): 1.2163455
• Log P: 1.8414568
• Molar Refractivity: 75.478 cm^3
• Polarizability: 29.429197 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%