1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 689667
• Molecular Formular: C17H20F2N4O
• Molecular Mass: 334.3637064
• Monoisotopic Mass: 334.16051772
• SMILES: C(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)Cn1cncn1
• InChI: InChI=1S/C17H20F2N4O/c18-15-6-5-13(8-16(15)19)3-4-14-2-1-7-22(9-14)17(24)10-23-12-20-11-21-23/h5-6,8,11-12,14H,1-4,7,9-10H2
• InChIKey: PDJHETIHFGDIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-1,2,4-triazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3564587
• LogD (pH = 7.4): 2.3566606
• Log P: 2.3566632
• Molar Refractivity: 98.1791 cm^3
• Polarizability: 32.243958 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -3.65
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5