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

• ChemBase ID: 479773
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H27N3O/c1-17-3-2-4-20(13-17)22-15-25-26-24(22)19-7-10-27(11-8-19)16-18-5-6-23-21(14-18)9-12-28-23/h2-6,13-15,19H,7-12,16H2,1H3,(H,25,26)
• InChIKey: QIAFTRDBLUIJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2397207
• LogD (pH = 7.4): 2.8857698
• Log P: 4.374927
• Molar Refractivity: 114.9784 cm^3
• Polarizability: 44.826366 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: 4.58
• LOG S: -5.81
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4