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

• ChemBase ID: 575666
• Molecular Formular: C21H26F3N3O2
• Molecular Mass: 409.4452496
• Monoisotopic Mass: 409.19771175
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)CC1CCCO1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-15-19(14-27-9-7-26(8-10-27)13-18-6-3-11-28-18)25-20(29-15)16-4-2-5-17(12-16)21(22,23)24/h2,4-5,12,18H,3,6-11,13-14H2,1H3
• InChIKey: DBCNTGHMNPOGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0403666
• LogD (pH = 7.4): 2.7684748
• Log P: 3.3058946
• Molar Refractivity: 115.3177 cm^3
• Polarizability: 40.05441 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -3.39
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 5