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

• ChemBase ID: 780625
• Molecular Formular: C25H26N6O2
• Molecular Mass: 442.51294
• Monoisotopic Mass: 442.2117241
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Cn1cnnc1C1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H26N6O2/c1-29-16-26-27-25(29)19-6-5-11-30(13-19)14-20-15-31(21-7-3-2-4-8-21)28-24(20)18-9-10-22-23(12-18)33-17-32-22/h2-4,7-10,12,15-16,19H,5-6,11,13-14,17H2,1H3
• InChIKey: VMBDXLIZKKEXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.2016625
• LogD (pH = 7.4): 1.838624
• Log P: 3.350199
• Molar Refractivity: 127.6441 cm^3
• Polarizability: 49.880623 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.57
• LOG S: -4.68
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5