methyl 3-(4-methylpiperazin-1-yl)propanoate

• ChemBase ID: 123676
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(CCC(=O)OC)CCN(CC1)C
• Canonical SMILES: COC(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C9H18N2O2/c1-10-5-7-11(8-6-10)4-3-9(12)13-2/h3-8H2,1-2H3
• InChIKey: GAPYHLNXLZTGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methylpiperazin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-methylpiperazin-1-yl)propanoate
• Synonyms: methyl 3-(4-methylpiperazin-1-yl)propanoate

Database IDs

• PubChem SID: 162218029
• PubChem CID: 12203350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9499135
• LogD (pH = 7.4): -1.1923639
• Log P: -0.10182086
• Molar Refractivity: 51.5913 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true