methyl 4-(4-phenylpiperazin-1-yl)butanoate

• ChemBase ID: 124064
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CCN(CC1)CCCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CCCN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-19-15(18)8-5-9-16-10-12-17(13-11-16)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
• InChIKey: PMMRWJHMHSTMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218417
• PubChem CID: 30403364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0046193707
• LogD (pH = 7.4): 1.6741508
• Log P: 2.0779605
• Molar Refractivity: 76.8448 cm^3
• Polarizability: 29.604254 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true