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

• ChemBase ID: 831624
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1onc(c1)C
• InChI: InChI=1S/C18H20FN3O3/c1-12-8-15(25-21-12)9-20-18(24)14-6-7-17(23)22(11-14)10-13-4-2-3-5-16(13)19/h2-5,8,14H,6-7,9-11H2,1H3,(H,20,24)
• InChIKey: KZCUQBIPWGOUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.721672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89158124
• LogD (pH = 7.4): 0.89158386
• Log P: 0.8915857
• Molar Refractivity: 89.913 cm^3
• Polarizability: 33.829185 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -3.17
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5