1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 855497
• Molecular Formular: C20H22ClN3O2S
• Molecular Mass: 403.92558
• Monoisotopic Mass: 403.11212564
• SMILES: c12nc(CC(=O)N3CC(Cc4cc(Cl)ccc4)(CO)CCC3)cn1ccs2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1cn2c(n1)scc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O2S/c21-16-4-1-3-15(9-16)11-20(14-25)5-2-6-24(13-20)18(26)10-17-12-23-7-8-27-19(23)22-17/h1,3-4,7-9,12,25H,2,5-6,10-11,13-14H2
• InChIKey: OJMDOXQJTLLWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: [3-(3-chlorobenzyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.938741
• LogD (pH = 7.4): 2.9520721
• Log P: 2.9522448
• Molar Refractivity: 118.3508 cm^3
• Polarizability: 41.135414 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -4.9
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 5