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

• ChemBase ID: 744957
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2c(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl)O
• InChI: InChI=1S/C22H24ClN3O2/c1-28-19-8-9-21(27)17(11-19)14-26-10-2-3-16(13-26)22-20(12-24-25-22)15-4-6-18(23)7-5-15/h4-9,11-12,16,27H,2-3,10,13-14H2,1H3,(H,24,25)
• InChIKey: SACLPJPUKJJAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76847357
• LogD (pH = 7.4): 2.0040739
• Log P: 3.1046557
• Molar Refractivity: 113.3145 cm^3
• Polarizability: 44.42902 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: 4.32
• LOG S: -5.11
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4