3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(2-phenylpropyl)piperidine

• ChemBase ID: 497888
• Molecular Formular: C21H31N3
• Molecular Mass: 325.49094
• Monoisotopic Mass: 325.25179801
• SMILES: c1(c(C2CN(CC(c3ccccc3)C)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)CC(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N3/c1-16(2)12-20-13-22-23-21(20)19-10-7-11-24(15-19)14-17(3)18-8-5-4-6-9-18/h4-6,8-9,13,16-17,19H,7,10-12,14-15H2,1-3H3,(H,22,23)
• InChIKey: XLIYENZIUOKTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(2-phenylpropyl)piperidine
• IUPAC Traditional name: 3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]-1-(2-phenylpropyl)piperidine
• Synonyms: 3-(4-isobutyl-1H-pyrazol-5-yl)-1-(2-phenylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3677025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2616475
• LogD (pH = 7.4): 2.2117763
• Log P: 4.7168317
• Molar Refractivity: 102.9478 cm^3
• Polarizability: 39.4356 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.66
• LOG S: -4.16
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5