ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate

• ChemBase ID: 40540
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=C\1/CCN(Cc2ccccc2)CC1)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C/1\CCN(CC1)Cc1ccccc1)/C#N
• InChI: InChI=1S/C17H20N2O2/c1-2-21-17(20)16(12-18)15-8-10-19(11-9-15)13-14-6-4-3-5-7-14/h3-7H,2,8-11,13H2,1H3
• InChIKey: HSTSIRUENGPGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate
• Synonyms: Ethyl 2-(1-benzyl-4-piperidinylidene)-2-cyanoacetate

Database IDs

• CAS Number: 1463-52-1
• MDL Number: MFCD01569592
• PubChem SID: 162045303
• PubChem CID: 424752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53165793
• LogD (pH = 7.4): 2.2263439
• Log P: 2.6784143
• Molar Refractivity: 82.9557 cm^3
• Polarizability: 31.745577 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 67 °C; 64-67°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%