3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidine

• ChemBase ID: 344441
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: c1(c(C2CN(C/C(=C/c3occc3)/C)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N3O/c1-15(11-17-6-4-10-28-17)13-27-9-3-5-16(14-27)22-18(12-25-26-22)21-19(23)7-2-8-20(21)24/h2,4,6-8,10-12,16H,3,5,9,13-14H2,1H3,(H,25,26)/b15-11+
• InChIKey: PCLJDCKHQWPKIF-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4228661
• LogD (pH = 7.4): 3.187223
• Log P: 4.219773
• Molar Refractivity: 107.4899 cm^3
• Polarizability: 40.982567 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -5.58
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5