2-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-ethoxyphenol

• ChemBase ID: 597634
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2c(c(OCC)ccc2)O)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-2-29-21-7-3-5-18(23(21)28)15-27-12-4-6-17(14-27)22-20(13-25-26-22)16-8-10-19(24)11-9-16/h3,5,7-11,13,17,28H,2,4,6,12,14-15H2,1H3,(H,25,26)
• InChIKey: QEJOOLDERKEIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• IUPAC Traditional name: 2-({3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• Synonyms: 2-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.448109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1464492
• LogD (pH = 7.4): 2.432309
• Log P: 3.3838625
• Molar Refractivity: 118.0631 cm^3
• Polarizability: 46.275116 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.6
• LOG S: -5.77
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4