2-[3-(trifluoromethyl)phenyl]-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase ID: 365929
• Molecular Formular: C20H19F6N3O
• Molecular Mass: 431.3747792
• Monoisotopic Mass: 431.14323156
• SMILES: C(c1cnc(N2CC(NC(=O)Cc3cc(C(F)(F)F)ccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F6N3O/c21-19(22,23)14-4-1-3-13(9-14)10-18(30)28-16-5-2-8-29(12-16)17-7-6-15(11-27-17)20(24,25)26/h1,3-4,6-7,9,11,16H,2,5,8,10,12H2,(H,28,30)
• InChIKey: KDMJZUHFRIQDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• Synonyms: 2-[3-(trifluoromethyl)phenyl]-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.543919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3475037
• LogD (pH = 7.4): 4.5325303
• Log P: 4.5355387
• Molar Refractivity: 99.9173 cm^3
• Polarizability: 35.906155 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.67
• LOG S: -7.67
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4