4-(4-fluorophenyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 547008
• Molecular Formular: C22H23FN4OS
• Molecular Mass: 410.5076232
• Monoisotopic Mass: 410.1576606
• SMILES: c1(c(n2c(n1)scc2)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H23FN4OS/c23-18-5-3-16(4-6-18)17-7-11-25(12-8-17)15-19-20(21(28)26-9-1-2-10-26)24-22-27(19)13-14-29-22/h3-7,13-14H,1-2,8-12,15H2
• InChIKey: PJJQROAITGQBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,6-dihydro-2H-pyridine
• Synonyms: 5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6227359
• LogD (pH = 7.4): 2.9251637
• Log P: 3.0472412
• Molar Refractivity: 125.6714 cm^3
• Polarizability: 42.39516 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.86
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4