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

• ChemBase ID: 860383
• Molecular Formular: C23H25F2N3O2
• Molecular Mass: 413.4603064
• Monoisotopic Mass: 413.1914835
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)OC)OC)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O2/c1-29-18-7-5-15(22(11-18)30-2)13-28-9-3-4-16(14-28)23-20(12-26-27-23)19-8-6-17(24)10-21(19)25/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,26,27)
• InChIKey: NPTDPTNEXCDRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0131878
• LogD (pH = 7.4): 2.7367663
• Log P: 3.9909067
• Molar Refractivity: 113.4248 cm^3
• Polarizability: 43.788452 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -5.17
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4