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

• ChemBase ID: 706220
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c29-18-20-9-6-12-27(14-20)16-22-17-28(15-19-7-2-1-3-8-19)26-25(22)24-13-21-10-4-5-11-23(21)30-24/h1-5,7-8,10-11,13,17,20,29H,6,9,12,14-16,18H2
• InChIKey: JEEZISOEUTVTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9263258
• LogD (pH = 7.4): 2.609299
• Log P: 3.999393
• Molar Refractivity: 130.043 cm^3
• Polarizability: 48.22141 Å^3
• Polar Surface Area: 54.43 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: 4.15
• LOG S: -5.34
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6