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

• ChemBase ID: 517165
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-29-22-11-7-13-27(18-22)16-21-17-28(15-19-8-3-2-4-9-19)26-25(21)24-14-20-10-5-6-12-23(20)30-24/h2-6,8-10,12,14,17,22H,7,11,13,15-16,18H2,1H3
• InChIKey: NQQKNZIEIGSCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6833367
• LogD (pH = 7.4): 3.425575
• Log P: 4.597765
• Molar Refractivity: 129.8542 cm^3
• Polarizability: 48.29739 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -5.01
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 5