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

• ChemBase ID: 494264
• Molecular Formular: C24H27F2N3O2
• Molecular Mass: 427.4868864
• Monoisotopic Mass: 427.20713356
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)OCC)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C24H27F2N3O2/c1-3-31-22-12-16(9-10-21(22)30-2)14-29-11-5-6-17(15-29)24-18(13-27-28-24)23-19(25)7-4-8-20(23)26/h4,7-10,12-13,17H,3,5-6,11,14-15H2,1-2H3,(H,27,28)
• InChIKey: PQDMCVRJXOYHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3137486
• LogD (pH = 7.4): 3.015426
• Log P: 4.3477144
• Molar Refractivity: 118.1734 cm^3
• Polarizability: 45.63651 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: 4.71
• LOG S: -5.68
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4