ethyl 2-[4-(2-chloroacetyl)piperazin-1-yl]-5-cyano-6-methylpyridine-3-carboxylate

• ChemBase ID: 78625
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: n1c(c(cc(c1N1CCN(CC1)C(=O)CCl)C(=O)OCC)C#N)C
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1N1CCN(CC1)C(=O)CCl)C
• InChI: InChI=1S/C16H19ClN4O3/c1-3-24-16(23)13-8-12(10-18)11(2)19-15(13)21-6-4-20(5-7-21)14(22)9-17/h8H,3-7,9H2,1-2H3
• InChIKey: SQKQDEYYFHZPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-chloroacetyl)piperazin-1-yl]-5-cyano-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(2-chloroacetyl)piperazin-1-yl]-5-cyano-6-methylpyridine-3-carboxylate
• Synonyms: ethyl 2-[4-(2-chloroacetyl)piperazino]-5-cyano-6-methylnicotinate

Database IDs

• MDL Number: MFCD01313714
• PubChem SID: 162043388
• PubChem CID: 2774061

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.417077
• LogD (pH = 7.4): 1.4171824
• Log P: 1.4171838
• Molar Refractivity: 90.8047 cm^3
• Polarizability: 33.895466 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true