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

• ChemBase ID: 779066
• Molecular Formular: C18H18F3N3O
• Molecular Mass: 349.3502296
• Monoisotopic Mass: 349.14019687
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c1-12-16(11-24-7-5-13(10-22)6-8-24)23-17(25-12)14-3-2-4-15(9-14)18(19,20)21/h2-4,9,13H,5-8,11H2,1H3
• InChIKey: ILTJNSARQSYOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7009964
• LogD (pH = 7.4): 3.0369477
• Log P: 3.1712453
• Molar Refractivity: 98.3741 cm^3
• Polarizability: 32.91354 Å^3
• Polar Surface Area: 53.06 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: 3.24
• LOG S: -3.77
• Polar Surface Area: 53.06 Å^2
• Rotatable Bonds: 3