2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 850048
• Molecular Formular: C17H15F2N3O3
• Molecular Mass: 347.3161064
• Monoisotopic Mass: 347.1081478
• SMILES: C1(Oc2c(O1)ccc(c1nc(C(=O)N3CCCCC3)cnc1)c2)(F)F
• Canonical SMILES: O=C(c1cncc(n1)c1ccc2c(c1)OC(O2)(F)F)N1CCCCC1
• InChI: InChI=1S/C17H15F2N3O3/c18-17(19)24-14-5-4-11(8-15(14)25-17)12-9-20-10-13(21-12)16(23)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7H2
• InChIKey: NMGVFRRNIBQULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1211631
• LogD (pH = 7.4): 3.1211634
• Log P: 3.1211634
• Molar Refractivity: 80.987 cm^3
• Polarizability: 32.777916 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -4.16
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2