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

• ChemBase ID: 623285
• Molecular Formular: C25H24N4O2S
• Molecular Mass: 444.54866
• Monoisotopic Mass: 444.16199703
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1C(c2nccs2)CCCC1
• Canonical SMILES: C1CCN(C(C1)c1nccs1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H24N4O2S/c1-2-6-20(7-3-1)29-16-19(15-28-12-5-4-8-21(28)25-26-11-13-32-25)24(27-29)18-9-10-22-23(14-18)31-17-30-22/h1-3,6-7,9-11,13-14,16,21H,4-5,8,12,15,17H2
• InChIKey: DZZMWABRVAOLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3831553
• LogD (pH = 7.4): 4.9244275
• Log P: 5.175525
• Molar Refractivity: 124.5288 cm^3
• Polarizability: 50.039017 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.72
• LOG S: -4.71
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5