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

• ChemBase ID: 491879
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c2c(CN3CC(OCCC)CCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: CCCOC1CCCN(C1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-2-10-24-17-7-5-9-23(14-17)13-16-12-21-22-20(16)19-11-15-6-3-4-8-18(15)25-19/h3-4,6,8,11-12,17H,2,5,7,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: WLZGUDQGGDIPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.711875
• LogD (pH = 7.4): 2.453436
• Log P: 3.628946
• Molar Refractivity: 99.2982 cm^3
• Polarizability: 40.593365 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -4.05
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 4