1-[(2-fluorophenyl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 537800
• Molecular Formular: C19H19FN4O2S
• Molecular Mass: 386.4431632
• Monoisotopic Mass: 386.12127509
• SMILES: c12nc(cn1ccs2)CNC(=O)C1CN(C(=O)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C19H19FN4O2S/c20-16-4-2-1-3-13(16)10-24-11-14(5-6-17(24)25)18(26)21-9-15-12-23-7-8-27-19(23)22-15/h1-4,7-8,12,14H,5-6,9-11H2,(H,21,26)
• InChIKey: GBWMFXMBLAPUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.24965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3672372
• LogD (pH = 7.4): 1.377019
• Log P: 1.3771459
• Molar Refractivity: 110.9342 cm^3
• Polarizability: 37.72781 Å^3
• Polar Surface Area: 66.71 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: 1.4
• LOG S: -3.84
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5