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

• ChemBase ID: 587054
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1CC(OCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)COC1CCCN(C1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O3/c1-2-5-17(6-3-1)15-27-20-7-4-10-26(14-20)13-19-12-24-25-23(19)18-8-9-21-22(11-18)29-16-28-21/h1-3,5-6,8-9,11-12,20H,4,7,10,13-16H2,(H,24,25)
• InChIKey: LNSMZYNTBJYFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.173158
• LogD (pH = 7.4): 2.9302533
• Log P: 4.018198
• Molar Refractivity: 111.6865 cm^3
• Polarizability: 44.525105 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -3.82
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 6