1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine

• ChemBase ID: 408599
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(c2c(CN3CCC(Oc4c(OC)cccc4)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-28-21-8-4-5-9-22(21)29-19-10-12-27(13-11-19)16-18-15-25-26-24(18)23-14-17-6-2-3-7-20(17)30-23/h2-9,14-15,19H,10-13,16H2,1H3,(H,25,26)
• InChIKey: DGGCBOULVNXPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.141174
• LogD (pH = 7.4): 2.9145122
• Log P: 3.8255668
• Molar Refractivity: 116.2183 cm^3
• Polarizability: 47.157703 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.31
• LOG S: -4.66
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 5