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

• ChemBase ID: 600975
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c2c(CN3CC(C(=O)OCC)CCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-2-25-20(24)15-7-5-9-23(12-15)13-16-11-21-22-19(16)18-10-14-6-3-4-8-17(14)26-18/h3-4,6,8,10-11,15H,2,5,7,9,12-13H2,1H3,(H,21,22)
• InChIKey: KXCDKVHADDHJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23105799
• LogD (pH = 7.4): 1.9903617
• Log P: 3.062747
• Molar Refractivity: 99.5165 cm^3
• Polarizability: 40.629314 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: 4.01
• LOG S: -4.16
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4