1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidin-4-ol

• ChemBase ID: 355532
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-20-8-10-25(11-9-20)14-19-15-26(13-17-4-2-1-3-5-17)24-23(19)18-6-7-21-22(12-18)29-16-28-21/h1-7,12,15,20,27H,8-11,13-14,16H2
• InChIKey: HVVHOSBNSJTUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33184922
• LogD (pH = 7.4): 2.1041017
• Log P: 3.0413444
• Molar Refractivity: 122.3721 cm^3
• Polarizability: 44.371902 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -3.8
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5