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

• ChemBase ID: 331864
• Molecular Formular: C19H17F2N3O2S
• Molecular Mass: 389.4189864
• Monoisotopic Mass: 389.10095424
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1csc2n1cc(n2)C)F
• InChI: InChI=1S/C19H17F2N3O2S/c1-11-8-24-16(10-27-19(24)22-11)18(26)23-6-2-3-12(9-23)17(25)14-7-13(20)4-5-15(14)21/h4-5,7-8,10,12H,2-3,6,9H2,1H3
• InChIKey: SRUSBTMMMLESEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.324618
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.399094
• LogD (pH = 7.4): 2.41112
• Log P: 2.4112754
• Molar Refractivity: 109.331 cm^3
• Polarizability: 36.052486 Å^3
• Polar Surface Area: 54.68 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: 2.46
• LOG S: -4.97
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 3