3-(methoxymethyl)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine

• ChemBase ID: 634417
• Molecular Formular: C19H21F3N2O4
• Molecular Mass: 398.3762496
• Monoisotopic Mass: 398.14534182
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4/c1-26-10-13-4-3-7-24(9-13)18(25)16-11-28-17(23-16)12-27-15-6-2-5-14(8-15)19(20,21)22/h2,5-6,8,11,13H,3-4,7,9-10,12H2,1H3
• InChIKey: VGGCYZWEMXBPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• IUPAC Traditional name: 3-(methoxymethyl)-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• Synonyms: 3-(methoxymethyl)-1-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5801404
• LogD (pH = 7.4): 2.5801404
• Log P: 2.5801404
• Molar Refractivity: 94.8384 cm^3
• Polarizability: 35.36319 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -4.52
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5