1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase ID: 399072
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: n1(nc(c(c1)CN1CCC(CC1)OCCOC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C26H33N3O2/c1-20-9-10-21(2)25(17-20)29-19-23(26(27-29)22-7-5-4-6-8-22)18-28-13-11-24(12-14-28)31-16-15-30-3/h4-10,17,19,24H,11-16,18H2,1-3H3
• InChIKey: SJSQJQITPXXJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC Traditional name: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• Synonyms: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8655158
• LogD (pH = 7.4): 3.5282514
• Log P: 4.9745903
• Molar Refractivity: 127.328 cm^3
• Polarizability: 50.713303 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -5.27
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7