1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 695636
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(c(C2CN(Cc3cc4c(OCO4)cc3)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O2/c1-16-4-2-5-18(10-16)20-12-24-25-23(20)19-6-3-9-26(14-19)13-17-7-8-21-22(11-17)28-15-27-21/h2,4-5,7-8,10-12,19H,3,6,9,13-15H2,1H3,(H,24,25)
• InChIKey: COUWCGVTYWITPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0176634
• LogD (pH = 7.4): 2.660474
• Log P: 4.1575003
• Molar Refractivity: 110.8737 cm^3
• Polarizability: 43.69977 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -4.91
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4