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

• ChemBase ID: 669031
• Molecular Formular: C19H23F3N4O2
• Molecular Mass: 396.4067296
• Monoisotopic Mass: 396.17731066
• SMILES: n1c(onc1C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C19H23F3N4O2/c1-13-23-18(28-25-13)12-26-10-2-3-14(11-26)4-9-17(27)24-16-7-5-15(6-8-16)19(20,21)22/h5-8,14H,2-4,9-12H2,1H3,(H,24,27)
• InChIKey: ZDZKWNQDPLAPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9169385
• LogD (pH = 7.4): 3.3417606
• Log P: 3.5152025
• Molar Refractivity: 100.9002 cm^3
• Polarizability: 36.50506 Å^3
• Polar Surface Area: 71.26 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: 3.45
• LOG S: -5.04
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7