3-(4-benzyl-1H-pyrazol-5-yl)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase ID: 561157
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: c1(c(C2CN(Cc3c(cc4c(c3)OCO4)Cl)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H24ClN3O2/c24-20-11-22-21(28-15-29-22)10-19(20)14-27-8-4-7-17(13-27)23-18(12-25-26-23)9-16-5-2-1-3-6-16/h1-3,5-6,10-12,17H,4,7-9,13-15H2,(H,25,26)
• InChIKey: OHIVWUXPUQDFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3418138
• LogD (pH = 7.4): 4.0883913
• Log P: 4.6926923
• Molar Refractivity: 115.2383 cm^3
• Polarizability: 44.179752 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -4.21
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5