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

• ChemBase ID: 760790
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N3O3/c1-31-26(30)20-11-13-28(14-12-20)17-22-18-29(16-19-7-3-2-4-8-19)27-25(22)24-15-21-9-5-6-10-23(21)32-24/h2-10,15,18,20H,11-14,16-17H2,1H3
• InChIKey: JTJAOIDOXYXFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8904417
• LogD (pH = 7.4): 3.658726
• Log P: 4.3981805
• Molar Refractivity: 134.7505 cm^3
• Polarizability: 50.170204 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.48
• LOG S: -5.86
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6