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

• ChemBase ID: 124063
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(CCN(CC1)C)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1CCN(CC1)C
• InChI: InChI=1S/C10H20N2O2/c1-11-6-8-12(9-7-11)5-3-4-10(13)14-2/h3-9H2,1-2H3
• InChIKey: SCFNPMKFSFHYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218416
• PubChem CID: 18695387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5963767
• LogD (pH = 7.4): -0.8295841
• Log P: 0.18684036
• Molar Refractivity: 56.3463 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true