5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 566096
• Molecular Formular: C16H17F3N4O2
• Molecular Mass: 354.3269896
• Monoisotopic Mass: 354.13036046
• SMILES: c1(noc(c1)C)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-10-7-13(22-25-10)15(24)21-12-3-2-6-23(9-12)14-5-4-11(8-20-14)16(17,18)19/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,21,24)
• InChIKey: YQNKAISTDUCOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.534652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4394476
• LogD (pH = 7.4): 2.6244733
• Log P: 2.6274822
• Molar Refractivity: 86.1119 cm^3
• Polarizability: 30.524584 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -5.89
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3