3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylbut-2-en-1-yl)piperidine

• ChemBase ID: 497410
• Molecular Formular: C19H23F2N3
• Molecular Mass: 331.4028264
• Monoisotopic Mass: 331.18600419
• SMILES: c1(c(C2CN(CC=C(C)C)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: CC(=CCN1CCCC(C1)c1[nH]ncc1c1cc(F)ccc1F)C
• InChI: InChI=1S/C19H23F2N3/c1-13(2)7-9-24-8-3-4-14(12-24)19-17(11-22-23-19)16-10-15(20)5-6-18(16)21/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: KUTXTNKUJILMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• IUPAC Traditional name: 3-[4-(2,5-difluorophenyl)-2H-pyrazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• Synonyms: 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-2-buten-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8074534
• LogD (pH = 7.4): 2.4531894
• Log P: 3.943022
• Molar Refractivity: 95.004 cm^3
• Polarizability: 36.280907 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -5.24
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4