ethyl 4-[1H-1,3-benzodiazol-2-yl(cyano)methylidene]piperidine-1-carboxylate

• ChemBase ID: 252444
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(C(=C2CCN(C(=O)OCC)CC2)C#N)nc2c([nH]1)cccc2
• Canonical SMILES: CCOC(=O)N1CCC(=C(c2nc3c([nH]2)cccc3)C#N)CC1
• InChI: InChI=1S/C17H18N4O2/c1-2-23-17(22)21-9-7-12(8-10-21)13(11-18)16-19-14-5-3-4-6-15(14)20-16/h3-6H,2,7-10H2,1H3,(H,19,20)
• InChIKey: JRBNKIATKNTYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1H-1,3-benzodiazol-2-yl(cyano)methylidene]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1H-1,3-benzodiazol-2-yl(cyano)methylidene]piperidine-1-carboxylate
• Synonyms: ethyl 4-[1H-1,3-benzodiazol-2-yl(cyano)methylidene]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD14705552
• PubChem SID: 164308354
• PubChem CID: 47002117

CALCULATED PROPERTIES

• Log P: 2.1655471
• Molar Refractivity: 86.2343 cm^3
• Polarizability: 33.90261 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.558968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.159606
• LogD (pH = 7.4): 2.1652076

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%