ethyl 3-(4-benzylpiperazin-1-yl)propanoate

• ChemBase ID: 78644
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(Cc2ccccc2)CCN(CC1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-2-20-16(19)8-9-17-10-12-18(13-11-17)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
• InChIKey: LIOVOGRQHDNEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-benzylpiperazin-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4-benzylpiperazin-1-yl)propanoate
• Synonyms: ethyl 3-(4-benzylpiperazino)propanoate

Database IDs

• MDL Number: MFCD01935067
• PubChem SID: 162043407
• PubChem CID: 2774088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8055225
• LogD (pH = 7.4): 0.9609767
• Log P: 1.9794602
• Molar Refractivity: 80.9525 cm^3
• Polarizability: 31.834442 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true