1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 347043
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C22H25N3O3S/c1-14(2)28-18-8-4-6-16(12-18)20(26)17-7-5-9-24(13-17)21(27)19-15(3)23-22-25(19)10-11-29-22/h4,6,8,10-12,14,17H,5,7,9,13H2,1-3H3
• InChIKey: JBOLYUZHTCXSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24189
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7407513
• LogD (pH = 7.4): 2.7415729
• Log P: 2.7415833
• Molar Refractivity: 124.5288 cm^3
• Polarizability: 42.771317 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -5.1
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4