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

• ChemBase ID: 703472
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-12-16(11-25-8-4-6-14(10-25)17(26)23-2)24-18(27-12)13-5-3-7-15(9-13)19(20,21)22/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,23,26)
• InChIKey: PEIHBWBTODPPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16402222
• LogD (pH = 7.4): 1.9334952
• Log P: 2.6859374
• Molar Refractivity: 105.9597 cm^3
• Polarizability: 36.13928 Å^3
• Polar Surface Area: 58.37 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: 2.73
• LOG S: -4.31
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4