1-benzyl 3,5-dimethyl piperidine-1,3,5-tricarboxylate

• ChemBase ID: 63788
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: O(Cc1ccccc1)C(=O)N1CC(C(=O)OC)CC(C(=O)OC)C1
• Canonical SMILES: COC(=O)C1CC(CN(C1)C(=O)OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C17H21NO6/c1-22-15(19)13-8-14(16(20)23-2)10-18(9-13)17(21)24-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
• InChIKey: JRNSRTLQWPKQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3,5-dimethyl piperidine-1,3,5-tricarboxylate
• IUPAC Traditional name: 1-benzyl 3,5-dimethyl piperidine-1,3,5-tricarboxylate
• Synonyms: 1-Benzyl 3,5-dimethyl piperidine-1,3,5-tricarboxylate

Database IDs

• CAS Number: 1221818-73-0
• MDL Number: MFCD16039631
• PubChem SID: 162029527
• PubChem CID: 49761013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6602862
• LogD (pH = 7.4): 1.6602862
• Log P: 1.6602862
• Molar Refractivity: 84.3475 cm^3
• Polarizability: 33.364838 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%