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

• ChemBase ID: 624728
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-30-19-21-10-7-13-28(15-21)17-23-18-29(16-20-8-3-2-4-9-20)27-26(23)25-14-22-11-5-6-12-24(22)31-25/h2-6,8-9,11-12,14,18,21H,7,10,13,15-17,19H2,1H3
• InChIKey: LRMNRVWEHOCALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3840086
• LogD (pH = 7.4): 2.9152207
• Log P: 4.6425195
• Molar Refractivity: 134.7942 cm^3
• Polarizability: 50.144203 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.73
• LOG S: -5.65
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6