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

• ChemBase ID: 676246
• Molecular Formular: C18H22F2N4O
• Molecular Mass: 348.3902864
• Monoisotopic Mass: 348.17616778
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCn1cncn1
• InChI: InChI=1S/C18H22F2N4O/c19-16-6-5-14(10-17(16)20)3-4-15-2-1-8-23(11-15)18(25)7-9-24-13-21-12-22-24/h5-6,10,12-13,15H,1-4,7-9,11H2
• InChIKey: XHCWPNBVBBZNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.93
• LOG S: -4.04
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.593433
• LogD (pH = 7.4): 2.5936728
• Log P: 2.5936759
• Molar Refractivity: 102.8785 cm^3
• Polarizability: 34.070263 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0