1-(3-fluoropyridin-2-yl)-4-(thian-4-yl)piperazine

• ChemBase ID: 656738
• Molecular Formular: C14H20FN3S
• Molecular Mass: 281.3921032
• Monoisotopic Mass: 281.13619688
• SMILES: N1(c2ncccc2F)CCN(CC1)C1CCSCC1
• Canonical SMILES: Fc1cccnc1N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C14H20FN3S/c15-13-2-1-5-16-14(13)18-8-6-17(7-9-18)12-3-10-19-11-4-12/h1-2,5,12H,3-4,6-11H2
• InChIKey: SGQZAWKFCTUSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropyridin-2-yl)-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-(3-fluoropyridin-2-yl)-4-(thian-4-yl)piperazine
• Synonyms: 1-(3-fluoropyridin-2-yl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.016825395
• LogD (pH = 7.4): 1.7237375
• Log P: 2.3005564
• Molar Refractivity: 79.3628 cm^3
• Polarizability: 29.933012 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.23
• LOG S: -1.29
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2