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

• ChemBase ID: 858410
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(=O)N(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1=O)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-2-26-13-14-27(16-21(26)28)20-12-11-18(15-23-20)22-24-19(25-29-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-12,15H,2,6,9-10,13-14,16H2,1H3
• InChIKey: ANOARXUYOLTYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.514626
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9105005
• LogD (pH = 7.4): 3.97736
• Log P: 3.978286
• Molar Refractivity: 123.389 cm^3
• Polarizability: 42.45026 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -4.79
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7