2-ethyl-4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1-methylpiperazine

• ChemBase ID: 319545
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: n1c(noc1c1cnc(N2CC(N(CC2)C)CC)cc1)c1c(F)cccc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-3-15-13-26(11-10-25(15)2)18-9-8-14(12-22-18)20-23-19(24-27-20)16-6-4-5-7-17(16)21/h4-9,12,15H,3,10-11,13H2,1-2H3
• InChIKey: IZBGLCNZMMCMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.236072
• LogD (pH = 7.4): 4.009045
• Log P: 4.673347
• Molar Refractivity: 124.9813 cm^3
• Polarizability: 39.58198 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -4.19
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3