3-[3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine

• ChemBase ID: 340756
• Molecular Formular: C18H20F2N4O2
• Molecular Mass: 362.3738064
• Monoisotopic Mass: 362.15543234
• SMILES: c12c(n[nH]c1CCN(C2)C1CNCCC1)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)c1n[nH]c2c1CN(CC2)C1CCCNC1
• InChI: InChI=1S/C18H20F2N4O2/c19-18(20)25-15-5-1-4-12(17(15)26-18)16-13-10-24(8-6-14(13)22-23-16)11-3-2-7-21-9-11/h1,4-5,11,21H,2-3,6-10H2,(H,22,23)
• InChIKey: WVSDCFZSQUBSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine
• IUPAC Traditional name: 3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine
• Synonyms: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-piperidin-3-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57297003
• LogD (pH = 7.4): 0.65881693
• Log P: 3.1002295
• Molar Refractivity: 90.1222 cm^3
• Polarizability: 36.227867 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.88
• LOG S: -4.14
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 2