1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase ID: 696869
• Molecular Formular: C24H23F2N3O
• Molecular Mass: 407.4557264
• Monoisotopic Mass: 407.18091881
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CCC(CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H23F2N3O/c25-24(26)10-12-28(13-11-24)16-20-17-29(15-18-6-2-1-3-7-18)27-23(20)22-14-19-8-4-5-9-21(19)30-22/h1-9,14,17H,10-13,15-16H2
• InChIKey: KPIXZNPDPDWNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}-4,4-difluoropiperidine
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8435476
• LogD (pH = 7.4): 4.5993786
• Log P: 5.2489
• Molar Refractivity: 123.2021 cm^3
• Polarizability: 45.042015 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -4.27
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5