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

• ChemBase ID: 710371
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2c(cc(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-28-19-9-6-16(21(27)11-19)13-26-10-2-3-17(14-26)22-20(12-24-25-22)15-4-7-18(23)8-5-15/h4-9,11-12,17,27H,2-3,10,13-14H2,1H3,(H,24,25)
• InChIKey: XIKTXPCDWBVERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.9551454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87624115
• LogD (pH = 7.4): 2.2719994
• Log P: 2.8754063
• Molar Refractivity: 113.3145 cm^3
• Polarizability: 44.42995 Å^3
• Polar Surface Area: 61.38 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.32
• LOG S: -5.16
• Polar Surface Area: 61.38 Å^2