2-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 761569
• Molecular Formular: C17H14F2N4OS
• Molecular Mass: 360.3810664
• Monoisotopic Mass: 360.08563853
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2ncc(cc2F)F)CC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H14F2N4OS/c18-11-9-12(19)15(20-10-11)16(24)22-5-7-23(8-6-22)17-21-13-3-1-2-4-14(13)25-17/h1-4,9-10H,5-8H2
• InChIKey: WLSSMQVANVCBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.287083
• LogD (pH = 7.4): 3.28753
• Log P: 3.2875357
• Molar Refractivity: 89.9263 cm^3
• Polarizability: 34.335705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -2.64
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2