1-(2H-1,3-benzodioxole-5-carbonyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 343728
• Molecular Formular: C22H19F2N3O3
• Molecular Mass: 411.4013664
• Monoisotopic Mass: 411.13944792
• SMILES: c1(c(C2CN(C(=O)c3cc4c(OCO4)cc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H19F2N3O3/c23-17-5-3-13(8-18(17)24)16-10-25-26-21(16)15-2-1-7-27(11-15)22(28)14-4-6-19-20(9-14)30-12-29-19/h3-6,8-10,15H,1-2,7,11-12H2,(H,25,26)
• InChIKey: IAITYAWXPDRPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0851145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2860126
• LogD (pH = 7.4): 3.2860773
• Log P: 3.2860782
• Molar Refractivity: 106.5944 cm^3
• Polarizability: 40.81382 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -5.96
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3