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

• ChemBase ID: 404316
• Molecular Formular: C20H23F3N4O3
• Molecular Mass: 424.4168296
• Monoisotopic Mass: 424.17222528
• SMILES: c1(CC(=O)N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C20H23F3N4O3/c1-13-17(26-30-25-13)11-19(29)27-10-2-3-14(12-27)4-9-18(28)24-16-7-5-15(6-8-16)20(21,22)23/h5-8,14H,2-4,9-12H2,1H3,(H,24,28)
• InChIKey: CZJHJQQJDVASGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4538543
• LogD (pH = 7.4): 2.4538543
• Log P: 2.4538543
• Molar Refractivity: 105.3033 cm^3
• Polarizability: 38.127293 Å^3
• Polar Surface Area: 88.33 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: 4.28
• LOG S: -5.45
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6