3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 580249
• Molecular Formular: C18H21F3N4O2
• Molecular Mass: 382.3801496
• Monoisotopic Mass: 382.16166059
• SMILES: c1(nc(no1)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c19-18(20,21)14-6-2-1-5-13(14)8-7-12-4-3-9-25(10-12)11-15-23-17(16(22)26)27-24-15/h1-2,5-6,12H,3-4,7-11H2,(H2,22,26)
• InChIKey: BXPAMVSNAIHTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.143177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.680472
• LogD (pH = 7.4): 3.3962576
• Log P: 3.420224
• Molar Refractivity: 95.1674 cm^3
• Polarizability: 34.517914 Å^3
• Polar Surface Area: 85.25 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: 3.16
• LOG S: -4.69
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7