methyl 2-(3-methylphenyl)-2-(piperazin-1-yl)acetate

• ChemBase ID: 274162
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(C(N2CCNCC2)C(=O)OC)cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)N1CCNCC1
• InChI: InChI=1S/C14H20N2O2/c1-11-4-3-5-12(10-11)13(14(17)18-2)16-8-6-15-7-9-16/h3-5,10,13,15H,6-9H2,1-2H3
• InChIKey: NWZATMJDEDWVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methylphenyl)-2-(piperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-methylphenyl)-2-(piperazin-1-yl)acetate
• Synonyms: methyl 2-(3-methylphenyl)-2-(piperazin-1-yl)acetate

Database IDs

• MDL Number: MFCD12899916
• PubChem SID: 164330072
• PubChem CID: 54593048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3881997
• LogD (pH = 7.4): -0.07420351
• Log P: 1.7279693
• Molar Refractivity: 70.9963 cm^3
• Polarizability: 28.067493 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.258

Product Information

• Purity: 95%