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

• ChemBase ID: 518686
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c2c(CN3C(C(=O)OCC)CCCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-2-25-20(24)16-8-5-6-10-23(16)13-15-12-21-22-19(15)18-11-14-7-3-4-9-17(14)26-18/h3-4,7,9,11-12,16H,2,5-6,8,10,13H2,1H3,(H,21,22)
• InChIKey: QCYWFCWVUBZXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0994837
• LogD (pH = 7.4): 3.2856998
• Log P: 3.3740346
• Molar Refractivity: 99.2605 cm^3
• Polarizability: 40.62931 Å^3
• Polar Surface Area: 71.36 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: 4.32
• LOG S: -4.02
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4