N-{[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 405474
• Molecular Formular: C18H21F3N4O2
• Molecular Mass: 382.3801496
• Monoisotopic Mass: 382.16166059
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-12(26)22-9-13-3-2-8-25(10-13)11-16-23-17(24-27-16)14-4-6-15(7-5-14)18(19,20)21/h4-7,13H,2-3,8-11H2,1H3,(H,22,26)
• InChIKey: BXMQYKOFEAFZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87667704
• LogD (pH = 7.4): 2.4414198
• Log P: 2.7109218
• Molar Refractivity: 105.4734 cm^3
• Polarizability: 35.403194 Å^3
• Polar Surface Area: 71.26 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: 1.73
• LOG S: -3.52
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5