1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 550556
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: n12c(C(=O)N3CCC(N4CCCC4)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H24N4OS/c26-20(24-12-8-17(9-13-24)23-10-4-5-11-23)19-15-27-21-22-18(14-25(19)21)16-6-2-1-3-7-16/h1-3,6-7,14-15,17H,4-5,8-13H2
• InChIKey: PPVCEOCXOJMPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(pyrrolidin-1-yl)piperidine
• Synonyms: 6-phenyl-3-{[4-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.94924694
• LogD (pH = 7.4): 0.18730763
• Log P: 2.4769235
• Molar Refractivity: 120.018 cm^3
• Polarizability: 42.407223 Å^3
• Polar Surface Area: 40.85 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: 2.37
• LOG S: -4.31
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3