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

• ChemBase ID: 331536
• Molecular Formular: C19H20ClN3O2S
• Molecular Mass: 389.899
• Monoisotopic Mass: 389.09647558
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)Cl)sc1)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O2S/c20-14-6-4-13(5-7-14)16-11-23-17(12-26-19(23)21-16)18(25)22-9-2-1-3-15(22)8-10-24/h4-7,11-12,15,24H,1-3,8-10H2
• InChIKey: DWHOGUCOWMRSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.926758
• LogD (pH = 7.4): 2.9283354
• Log P: 2.9283557
• Molar Refractivity: 114.8006 cm^3
• Polarizability: 40.42478 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.7
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4