2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole

• ChemBase ID: 569996
• Molecular Formular: C14H15FN2S
• Molecular Mass: 262.3457032
• Monoisotopic Mass: 262.09399771
• SMILES: c1(nc(cs1)C)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)c1scc(n1)C
• InChI: InChI=1S/C14H15FN2S/c1-10-9-18-14(16-10)17-7-6-12(8-17)11-2-4-13(15)5-3-11/h2-5,9,12H,6-8H2,1H3
• InChIKey: SBSWXSXKMXMJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole
• IUPAC Traditional name: 2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole
• Synonyms: 2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6015644
• LogD (pH = 7.4): 3.602961
• Log P: 3.602979
• Molar Refractivity: 72.0838 cm^3
• Polarizability: 26.816635 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.85
• LOG S: -5.53
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2