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

• ChemBase ID: 517155
• Molecular Formular: C17H18F3N5OS
• Molecular Mass: 397.4179296
• Monoisotopic Mass: 397.11841588
• SMILES: C(c1cnc(N2CC(NC(=O)CSc3ncccn3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CSc1ncccn1
• InChI: InChI=1S/C17H18F3N5OS/c18-17(19,20)12-4-5-14(23-9-12)25-8-1-3-13(10-25)24-15(26)11-27-16-21-6-2-7-22-16/h2,4-7,9,13H,1,3,8,10-11H2,(H,24,26)
• InChIKey: QETAXTVQROJRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3819847
• LogD (pH = 7.4): 2.5670772
• Log P: 2.5700843
• Molar Refractivity: 98.2374 cm^3
• Polarizability: 35.982754 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -5.83
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5