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

• ChemBase ID: 747076
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: n1c(noc1c1cnc(NCCN2C(=O)CCCC2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C1CCCCN1CCNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c21-16-6-2-1-5-15(16)19-24-20(28-25-19)14-8-9-17(23-13-14)22-10-12-26-11-4-3-7-18(26)27/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,22,23)
• InChIKey: YLXBGXUZPNWLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.363686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.090798
• LogD (pH = 7.4): 3.2099795
• Log P: 3.211744
• Molar Refractivity: 125.5402 cm^3
• Polarizability: 39.288757 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.63
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6