3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 833134
• Molecular Formular: C23H25F2N3O2
• Molecular Mass: 413.4603064
• Monoisotopic Mass: 413.1914835
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)OC)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N3O2/c1-29-20-9-8-15(11-21(20)30-2)13-28-10-4-5-16(14-28)23-17(12-26-27-23)22-18(24)6-3-7-19(22)25/h3,6-9,11-12,16H,4-5,10,13-14H2,1-2H3,(H,26,27)
• InChIKey: KYLMIVWZCQBVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9555568
• LogD (pH = 7.4): 2.6566262
• Log P: 3.9909067
• Molar Refractivity: 113.4248 cm^3
• Polarizability: 43.797657 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -5.04
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4