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

• ChemBase ID: 669815
• Molecular Formular: C18H19F3N4O
• Molecular Mass: 364.3648696
• Monoisotopic Mass: 364.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)Cc3cnccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccnc1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c19-18(20,21)14-5-6-16(23-11-14)25-8-2-4-15(12-25)24-17(26)9-13-3-1-7-22-10-13/h1,3,5-7,10-11,15H,2,4,8-9,12H2,(H,24,26)
• InChIKey: MBGWATOXXJZHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1709406
• LogD (pH = 7.4): 2.435865
• Log P: 2.440018
• Molar Refractivity: 91.7867 cm^3
• Polarizability: 33.725266 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -5.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4