1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

• ChemBase ID: 443257
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCNCC1
• Canonical SMILES: Cc1oc(nc1CN1CCNCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-11-14(10-22-7-5-20-6-8-22)21-15(23-11)12-3-2-4-13(9-12)16(17,18)19/h2-4,9,20H,5-8,10H2,1H3
• InChIKey: SWPGOZHPFSIMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC Traditional name: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• Synonyms: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61911815
• LogD (pH = 7.4): 0.69601804
• Log P: 2.5042574
• Molar Refractivity: 91.7683 cm^3
• Polarizability: 30.894215 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.14
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3