5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 308396
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: c1c(N2CCCCC2)cn[nH]c1=O
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCCCC1
• InChI: InChI=1S/C9H13N3O/c13-9-6-8(7-10-11-9)12-4-2-1-3-5-12/h6-7H,1-5H2,(H,11,13)
• InChIKey: VGVCCVAWCOYWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(piperidin-1-yl)-2H-pyridazin-3-one
• Synonyms: 5-(1-piperidinyl)-3(2H)-pyridazinone

Database IDs

• CAS Number: 82226-41-3
• MDL Number: MFCD20502646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22900602
• LogD (pH = 7.4): 0.22861321
• Log P: 0.22901648
• Molar Refractivity: 51.7971 cm^3
• Polarizability: 18.69488 Å^3
• Polar Surface Area: 44.7 Å^2