4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one

• ChemBase ID: 592007
• Molecular Formular: C18H14F3N5O2
• Molecular Mass: 389.3312696
• Monoisotopic Mass: 389.10995937
• SMILES: n1c(noc1c1cnc(N2CC(=O)NCC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H14F3N5O2/c19-18(20,21)13-3-1-2-11(8-13)16-24-17(28-25-16)12-4-5-14(23-9-12)26-7-6-22-15(27)10-26/h1-5,8-9H,6-7,10H2,(H,22,27)
• InChIKey: KJRNYNJVYYETQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazin-2-one
• Synonyms: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-pyridinyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.617663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4005778
• LogD (pH = 7.4): 3.467062
• Log P: 3.4679828
• Molar Refractivity: 116.5802 cm^3
• Polarizability: 35.20808 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.53
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3