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

• ChemBase ID: 320179
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-3-7-19(8-4-1)25-15-18(14-24-11-5-2-6-12-24)22(23-25)17-9-10-20-21(13-17)27-16-26-20/h1,3-4,7-10,13,15H,2,5-6,11-12,14,16H2
• InChIKey: PFFDUWZEXLERFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4033968
• LogD (pH = 7.4): 3.0693376
• Log P: 4.5071363
• Molar Refractivity: 105.6355 cm^3
• Polarizability: 42.711926 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.61
• LOG S: -3.68
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4