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

• ChemBase ID: 322337
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O2/c1-20(32)28-15-22-10-7-13-30(16-22)18-24-19-31(17-21-8-3-2-4-9-21)29-27(24)26-14-23-11-5-6-12-25(23)33-26/h2-6,8-9,11-12,14,19,22H,7,10,13,15-18H2,1H3,(H,28,32)
• InChIKey: KIKPLAYWKOSFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6786167
• LogD (pH = 7.4): 2.3807974
• Log P: 3.7113578
• Molar Refractivity: 141.1443 cm^3
• Polarizability: 52.475456 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -5.4
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7