1,4-dimethyl 2-(4-methylpiperazin-1-yl)butanedioate

• ChemBase ID: 121734
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: N1(C(CC(=O)OC)C(=O)OC)CCN(CC1)C
• Canonical SMILES: COC(=O)C(N1CCN(CC1)C)CC(=O)OC
• InChI: InChI=1S/C11H20N2O4/c1-12-4-6-13(7-5-12)9(11(15)17-3)8-10(14)16-2/h9H,4-8H2,1-3H3
• InChIKey: BLNNPVDNQHUGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-(4-methylpiperazin-1-yl)butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-(4-methylpiperazin-1-yl)butanedioate
• Synonyms: dimethyl 2-(4-methylpiperazin-1-yl)succinate

Database IDs

• PubChem SID: 162216087
• PubChem CID: 4896716

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4664109
• LogD (pH = 7.4): -0.7555252
• Log P: -0.26598722
• Molar Refractivity: 62.1903 cm^3
• Polarizability: 24.897724 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true