2-({3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-methoxyphenol

• ChemBase ID: 582060
• Molecular Formular: C22H23F2N3O2
• Molecular Mass: 399.4337264
• Monoisotopic Mass: 399.17583343
• SMILES: c1(c(C2CN(Cc3c(c(OC)ccc3)O)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O2/c1-29-20-6-2-4-15(22(20)28)13-27-9-3-5-14(12-27)21-18(11-25-26-21)17-8-7-16(23)10-19(17)24/h2,4,6-8,10-11,14,28H,3,5,9,12-13H2,1H3,(H,25,26)
• InChIKey: YMRMUTGUPDBWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.457249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48752502
• LogD (pH = 7.4): 1.8169534
• Log P: 2.7736394
• Molar Refractivity: 108.9425 cm^3
• Polarizability: 41.880943 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -4.87
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4