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

• ChemBase ID: 337993
• Molecular Formular: C20H25F3N4O2
• Molecular Mass: 410.4333096
• Monoisotopic Mass: 410.19296072
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCN1CCCCC1
• InChI: InChI=1S/C20H25F3N4O2/c21-20(22,23)16-6-4-5-15(13-16)14-19-26-25-18(29-19)8-7-17(28)24-9-12-27-10-2-1-3-11-27/h4-6,13H,1-3,7-12,14H2,(H,24,28)
• InChIKey: PMHDIRSQKAFAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79915273
• LogD (pH = 7.4): 0.9615558
• Log P: 2.02361
• Molar Refractivity: 104.3339 cm^3
• Polarizability: 38.330753 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -4.75
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8