ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxo-1,6-dihydropyridazin-4-yl}piperidine-4-carboxylate

• ChemBase ID: 86395
• Molecular Formular: C21H24ClN3O5
• Molecular Mass: 433.88536
• Monoisotopic Mass: 433.14044856
• SMILES: n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(N2CCC(C(=O)OCC)CC2)cn1)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cnn(c(=O)c1Cl)c1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C21H24ClN3O5/c1-3-29-20(27)14-5-7-16(8-6-14)25-19(26)18(22)17(13-23-25)24-11-9-15(10-12-24)21(28)30-4-2/h5-8,13,15H,3-4,9-12H2,1-2H3
• InChIKey: DAGHATPLPZFFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxo-1,6-dihydropyridazin-4-yl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxopyridazin-4-yl}piperidine-4-carboxylate
• Synonyms: ethyl 1-{5-chloro-1-[4-(ethoxycarbonyl)phenyl]-6-oxo-1,6-dihydropyridazin-4-yl}piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD02090400
• PubChem SID: 162073511
• PubChem CID: 2798726

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8571393
• LogD (pH = 7.4): 2.8571677
• Log P: 2.8571682
• Molar Refractivity: 113.7942 cm^3
• Polarizability: 42.748768 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true