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

• ChemBase ID: 541805
• Molecular Formular: C19H21F3N2O3
• Molecular Mass: 382.3768496
• Monoisotopic Mass: 382.1504272
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3/c1-12-16(11-24-9-7-14(8-10-24)18(25)26-2)23-17(27-12)13-3-5-15(6-4-13)19(20,21)22/h3-6,14H,7-11H2,1-2H3
• InChIKey: CPLSBGKISYPKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.609687
• LogD (pH = 7.4): 3.0669942
• Log P: 3.2591906
• Molar Refractivity: 104.1639 cm^3
• Polarizability: 35.724674 Å^3
• Polar Surface Area: 55.57 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: 2.94
• LOG S: -4.79
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4