3-{4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 709859
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: n1c(noc1C1CCN(C2CS(=O)(=O)CC2)CC1)c1nnccc1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCC(CC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H19N5O3S/c21-24(22)9-5-12(10-24)20-7-3-11(4-8-20)15-17-14(19-23-15)13-2-1-6-16-18-13/h1-2,6,11-12H,3-5,7-10H2
• InChIKey: PUHQYQQWOFUNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{5-[1-(1,1-dioxidotetrahydro-3-thienyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4950398
• LogD (pH = 7.4): -0.42015988
• Log P: -0.3550895
• Molar Refractivity: 100.1376 cm^3
• Polarizability: 34.759796 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -0.29
• LOG S: -1.8
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 3