N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 855477
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: n1c(noc1CC)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O3/c1-2-17-22-16(23-27-17)11-21-19(26)14-6-7-18(25)24(12-14)9-8-13-4-3-5-15(20)10-13/h3-5,10,14H,2,6-9,11-12H2,1H3,(H,21,26)
• InChIKey: YWDZNSIFRFTTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9667529
• LogD (pH = 7.4): 1.9667464
• Log P: 1.9667531
• Molar Refractivity: 97.9514 cm^3
• Polarizability: 36.659374 Å^3
• Polar Surface Area: 88.33 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: 1.1
• LOG S: -3.38
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6