3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)piperidine

• ChemBase ID: 444942
• Molecular Formular: C19H19F2N3S
• Molecular Mass: 359.4360664
• Monoisotopic Mass: 359.12677506
• SMILES: c1(c(C2CN(Cc3sccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1cccs1)F
• InChI: InChI=1S/C19H19F2N3S/c20-16-6-1-7-17(21)18(16)15-10-22-23-19(15)13-4-2-8-24(11-13)12-14-5-3-9-25-14/h1,3,5-7,9-10,13H,2,4,8,11-12H2,(H,22,23)
• InChIKey: ZKGLCGRMRGEAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(2-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8907438
• LogD (pH = 7.4): 2.3134468
• Log P: 4.114729
• Molar Refractivity: 97.3883 cm^3
• Polarizability: 37.417282 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.4
• LOG S: -5.12
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4