oxalic acid methyl 3-[1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate

• ChemBase ID: 55402
• Molecular Formular: C23H35N3O6
• Molecular Mass: 449.5405
• Monoisotopic Mass: 449.25258586
• SMILES: N1(CCN(CC1)C)C1CCN(CC1CCC(=O)OC)Cc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)CCC1CN(CCC1N1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C21H33N3O2.C2H2O4/c1-22-12-14-24(15-13-22)20-10-11-23(16-18-6-4-3-5-7-18)17-19(20)8-9-21(25)26-2;3-1(4)2(5)6/h3-7,19-20H,8-17H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: SMIRDFFECDWODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid methyl 3-[1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: oxalic acid methyl 3-[1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• Synonyms: Methyl 3-[1-benzyl-4-(4-methylpiperazin-1-yl)-piperidin-3-yl]propanoate oxalate

Database IDs

• MDL Number: MFCD16039371
• PubChem SID: 162060165
• PubChem CID: 50998537

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.721018
• LogD (pH = 7.4): -0.6694276
• Log P: 1.9826815
• Molar Refractivity: 106.1548 cm^3
• Polarizability: 41.84665 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false