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

• ChemBase ID: 599141
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2C(C(=O)NCC2)CC)cc1
• Canonical SMILES: CCC1C(=O)NCCN1c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-2-18-21(28)23-13-14-27(18)20-12-11-17(15-24-20)22-25-19(26-29-22)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,2,6,9-10,13-14H2,1H3,(H,23,28)
• InChIKey: NUXDYKRFNSXPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.414988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.347598
• LogD (pH = 7.4): 4.4097633
• Log P: 4.4106197
• Molar Refractivity: 122.7616 cm^3
• Polarizability: 42.45018 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -5.05
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6