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

• ChemBase ID: 474210
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-11-15(10-24-7-3-5-13(9-24)16(22)25)23-17(26-11)12-4-2-6-14(8-12)18(19,20)21/h2,4,6,8,13H,3,5,7,9-10H2,1H3,(H2,22,25)
• InChIKey: MHTDJCHGZBKDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.018610481
• LogD (pH = 7.4): 1.7470576
• Log P: 2.4622614
• Molar Refractivity: 101.063 cm^3
• Polarizability: 34.31783 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.06
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4