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

• ChemBase ID: 385579
• Molecular Formular: C24H27F2N3O3
• Molecular Mass: 443.4862864
• Monoisotopic Mass: 443.20204818
• SMILES: c1(c(C2CN(Cc3c(cc(cc3OC)OC)OC)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCC(C1)c1[nH]ncc1c1cc(F)ccc1F)OC
• InChI: InChI=1S/C24H27F2N3O3/c1-30-17-10-22(31-2)20(23(11-17)32-3)14-29-8-4-5-15(13-29)24-19(12-27-28-24)18-9-16(25)6-7-21(18)26/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H,27,28)
• InChIKey: XUTHZNMWCPORAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2008022
• LogD (pH = 7.4): 2.975003
• Log P: 3.8332353
• Molar Refractivity: 119.888 cm^3
• Polarizability: 46.32294 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -5.49
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4