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

• ChemBase ID: 816607
• Molecular Formular: C23H25FN4OS
• Molecular Mass: 424.5342032
• Monoisotopic Mass: 424.17331066
• SMILES: c1(c(n2c(n1)scc2)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H25FN4OS/c24-19-6-4-17(5-7-19)18-8-12-26(13-9-18)16-20-21(25-23-28(20)14-15-30-23)22(29)27-10-2-1-3-11-27/h4-8,14-15H,1-3,9-13,16H2
• InChIKey: BPTVVQKAYVDFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-{[6-(piperidine-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-(piperidine-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-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0673044
• LogD (pH = 7.4): 3.3697324
• Log P: 3.49181
• Molar Refractivity: 130.2724 cm^3
• Polarizability: 44.231373 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: 3.44
• LOG S: -5.13
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4