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

• ChemBase ID: 329301
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-20-7-4-10-25(15-20)13-19-14-26(12-17-5-2-1-3-6-17)24-23(19)18-8-9-21-22(11-18)29-16-28-21/h1-3,5-6,8-9,11,14,20,27H,4,7,10,12-13,15-16H2
• InChIKey: AWJHXGNVMAWKTK-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-3-ol
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71745884
• LogD (pH = 7.4): 2.4837208
• Log P: 3.4987473
• Molar Refractivity: 122.1513 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: 3.19
• LOG S: -3.8
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5