methyl 2-(4-phenylpiperazin-1-yl)acetate

• ChemBase ID: 124062
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(CCN(CC(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H18N2O2/c1-17-13(16)11-14-7-9-15(10-8-14)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
• InChIKey: SHRXORSEWUBRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-phenylpiperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-phenylpiperazin-1-yl)acetate
• Synonyms: methyl 2-(4-phenylpiperazin-1-yl)acetate

Database IDs

• PubChem SID: 162218415
• PubChem CID: 22198376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1522692
• LogD (pH = 7.4): 1.5440937
• Log P: 1.5522866
• Molar Refractivity: 67.3904 cm^3
• Polarizability: 25.920473 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true