3-(2-amino-1,3-thiazol-4-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one

• ChemBase ID: 431063
• Molecular Formular: C11H15F2N3OS
• Molecular Mass: 275.3181064
• Monoisotopic Mass: 275.09038956
• SMILES: n1c(scc1CCC(=O)N1CCC(CC1)(F)F)N
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)CCc1csc(n1)N
• InChI: InChI=1S/C11H15F2N3OS/c12-11(13)3-5-16(6-4-11)9(17)2-1-8-7-18-10(14)15-8/h7H,1-6H2,(H2,14,15)
• InChIKey: HDGLHXKMAWDZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
• Synonyms: 4-[3-(4,4-difluoropiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0926096
• LogD (pH = 7.4): 1.1529
• Log P: 1.1537291
• Molar Refractivity: 64.1431 cm^3
• Polarizability: 24.10362 Å^3
• Polar Surface Area: 59.22 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: 0.56
• LOG S: -1.69
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3