4-{1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}pyridine

• ChemBase ID: 449918
• Molecular Formular: C22H19ClN4OS
• Molecular Mass: 422.93046
• Monoisotopic Mass: 422.09680993
• SMILES: n12c(C(=O)N3CCC(CC3)c3ccncc3)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H19ClN4OS/c23-18-3-1-17(2-4-18)19-13-27-20(14-29-22(27)25-19)21(28)26-11-7-16(8-12-26)15-5-9-24-10-6-15/h1-6,9-10,13-14,16H,7-8,11-12H2
• InChIKey: MDJFBGNORXRLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}pyridine
• Synonyms: 6-(4-chlorophenyl)-3-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5851383
• LogD (pH = 7.4): 3.7001452
• Log P: 3.7018814
• Molar Refractivity: 126.4594 cm^3
• Polarizability: 44.80049 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -6.68
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3