5-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase ID: 314379
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cc1oc(nc1CN1CCN2C(C1)CCC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-13-17(12-24-8-9-25-7-3-6-16(25)11-24)23-18(26-13)14-4-2-5-15(10-14)19(20,21)22/h2,4-5,10,16H,3,6-9,11-12H2,1H3
• InChIKey: FAUPVSZSEWOXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• Synonyms: 2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.027693601
• LogD (pH = 7.4): 1.4572927
• Log P: 3.35287
• Molar Refractivity: 104.2742 cm^3
• Polarizability: 35.66163 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.2
• LOG S: -3.59
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3