1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 316987
• Molecular Formular: C17H19FN2OS
• Molecular Mass: 318.4089632
• Monoisotopic Mass: 318.12021246
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CCc1scnc1C
• InChI: InChI=1S/C17H19FN2OS/c1-12-16(22-11-19-12)6-7-17(21)20-9-8-13(10-20)14-4-2-3-5-15(14)18/h2-5,11,13H,6-10H2,1H3
• InChIKey: LBWYLEIBPVFKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 5-{3-[3-(2-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-4-methyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6655176
• LogD (pH = 7.4): 2.6658466
• Log P: 2.6658509
• Molar Refractivity: 85.6442 cm^3
• Polarizability: 32.505615 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.85
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4