3-methyl-1-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 553862
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c(noc1C1CCN(C(=O)CC(C)C)CC1)c1nnc(cc1)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)10-15(23)22-8-6-13(7-9-22)17-18-16(21-24-17)14-5-4-12(3)19-20-14/h4-5,11,13H,6-10H2,1-3H3
• InChIKey: YXNBENNSECBAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 3-methyl-1-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
• Synonyms: 3-methyl-6-{5-[1-(3-methylbutanoyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.1
• LOG S: -3.4
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 1.689818
• LogD (pH = 7.4): 1.6898354
• Log P: 1.6898357
• Molar Refractivity: 102.2258 cm^3
• Polarizability: 34.628746 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0