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

• ChemBase ID: 55401
• Molecular Formular: C22H32N2O7
• Molecular Mass: 436.49868
• Monoisotopic Mass: 436.22095137
• SMILES: N1(CCOCC1)C1CCN(CC1CCC(=O)OC)Cc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)CCC1CN(CCC1N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O3.C2H2O4/c1-24-20(23)8-7-18-16-21(15-17-5-3-2-4-6-17)10-9-19(18)22-11-13-25-14-12-22;3-1(4)2(5)6/h2-6,18-19H,7-16H2,1H3;(H,3,4)(H,5,6)
• InChIKey: RJQPTYQAKNLOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442231
• PubChem SID: 162060164
• PubChem CID: 56604600

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.24502
• LogD (pH = 7.4): -0.080310404
• Log P: 1.9170614
• Molar Refractivity: 99.1792 cm^3
• Polarizability: 39.160015 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false