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

• ChemBase ID: 735243
• Molecular Formular: C18H22F2N4O
• Molecular Mass: 348.3902864
• Monoisotopic Mass: 348.17616778
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C18H22F2N4O/c19-16-6-5-15(17(20)10-16)4-3-14-2-1-8-23(11-14)18(25)7-9-24-13-21-12-22-24/h5-6,10,12-14H,1-4,7-9,11H2
• InChIKey: BTUAYCFATYVKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.593433
• LogD (pH = 7.4): 2.5936728
• Log P: 2.5936759
• Molar Refractivity: 102.8785 cm^3
• Polarizability: 34.073666 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.91
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6