1-benzyl-4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidin-1-ium chloride

• ChemBase ID: 83492
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: [NH+]1(CC/C(=C(\C(=O)OCC)/C#N)/CC1)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCOC(=O)/C(=C/1\CC[NH+](CC1)Cc1ccccc1)/C#N.[Cl-]
• InChI: InChI=1S/C17H20N2O2.ClH/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;1H
• InChIKey: CCMKUWSBYWURJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidin-1-ium chloride
• IUPAC Traditional name: 1-benzyl-4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidin-1-ium chloride
• Synonyms: ethyl 2-(1-benzylhexahydropyridinium-4-yliden)-2-cyanoacetate chloride

Database IDs

• MDL Number: MFCD01114539
• PubChem SID: 162070610
• PubChem CID: 2780390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53165793
• LogD (pH = 7.4): 2.2263439
• Log P: 2.6784143
• Molar Refractivity: 93.9726 cm^3
• Polarizability: 31.675179 Å^3
• Polar Surface Area: 54.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true