1-[(3-fluorophenyl)methyl]-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 481430
• Molecular Formular: C21H20FN5O3
• Molecular Mass: 409.4136032
• Monoisotopic Mass: 409.15501775
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H20FN5O3/c22-17-5-1-3-14(9-17)12-27-13-16(6-7-19(27)28)21(29)24-11-18-25-20(26-30-18)15-4-2-8-23-10-15/h1-5,8-10,16H,6-7,11-13H2,(H,24,29)
• InChIKey: AKZUHLVUUYXSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-6-oxo-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6529738
• Log P: 1.653056
• Molar Refractivity: 117.1993 cm^3
• Polarizability: 40.560635 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.043096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6472799

供应商提供(Chembridge)

• Log P: 0.62
• LOG S: -3.49
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1