1-[(2,4-dimethylphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 454734
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C19H27N3/c1-4-16-11-20-21-19(16)18-6-5-9-22(13-18)12-17-8-7-14(2)10-15(17)3/h7-8,10-11,18H,4-6,9,12-13H2,1-3H3,(H,20,21)
• InChIKey: IMUZFWJHEOFWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethylphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(2,4-dimethylphenyl)methyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(2,4-dimethylbenzyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9576177
• LogD (pH = 7.4): 2.1912951
• Log P: 4.358453
• Molar Refractivity: 94.654 cm^3
• Polarizability: 35.661434 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.29
• LOG S: -4.38
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3