1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 646261
• Molecular Formular: C22H20F3N3O2
• Molecular Mass: 415.4083096
• Monoisotopic Mass: 415.15076156
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20F3N3O2/c23-22(24,25)18-10-4-8-16(12-18)20(29)17-9-5-11-28(13-17)14-19-26-21(27-30-19)15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2
• InChIKey: VUCOWYYBTMWWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.357159
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6648312
• LogD (pH = 7.4): 4.868541
• Log P: 4.9610634
• Molar Refractivity: 117.9736 cm^3
• Polarizability: 40.052795 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -4.68
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5