3-(4-ethyl-1H-pyrazol-5-yl)-1-(2-phenylpropyl)piperidine

• ChemBase ID: 380221
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: c1(c(cn[nH]1)CC)C1CN(CC(c2ccccc2)C)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)CC(c1ccccc1)C
• InChI: InChI=1S/C19H27N3/c1-3-16-12-20-21-19(16)18-10-7-11-22(14-18)13-15(2)17-8-5-4-6-9-17/h4-6,8-9,12,15,18H,3,7,10-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: ZBJDYUPPOBSMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(2-phenylpropyl)piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(2-phenylpropyl)piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(2-phenylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52970654
• LogD (pH = 7.4): 1.4770585
• Log P: 3.985244
• Molar Refractivity: 93.7982 cm^3
• Polarizability: 35.74344 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -4.09
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4