1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 538157
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(c(C2CN(Cc3cc4c(OCC4)cc3)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H27N3O/c1-17-4-2-5-19(12-17)22-14-25-26-24(22)21-6-3-10-27(16-21)15-18-7-8-23-20(13-18)9-11-28-23/h2,4-5,7-8,12-14,21H,3,6,9-11,15-16H2,1H3,(H,25,26)
• InChIKey: QVKGBHXXHNWNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.099084
• LogD (pH = 7.4): 2.542317
• Log P: 4.416484
• Molar Refractivity: 114.8796 cm^3
• Polarizability: 44.826157 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.73
• LOG S: -5.81
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4