methyl 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-4-carboxylate

• ChemBase ID: 121020
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: n1c(N2CCC(C(=O)OC)CC2)ccc(=O)[nH]1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H15N3O3/c1-17-11(16)8-4-6-14(7-5-8)9-2-3-10(15)13-12-9/h2-3,8H,4-7H2,1H3,(H,13,15)
• InChIKey: UVNOJNDPHUDCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(6-oxo-1H-pyridazin-3-yl)piperidine-4-carboxylate
• Synonyms: methyl 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 162215373
• PubChem CID: 60181165

CALCULATED PROPERTIES

• Acid pKa: 10.211094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38556522
• LogD (pH = 7.4): -0.38613638
• Log P: -0.38554224
• Molar Refractivity: 62.0509 cm^3
• Polarizability: 23.208046 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true