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

• ChemBase ID: 321862
• Molecular Formular: C20H20FN3O3S
• Molecular Mass: 401.4545032
• Monoisotopic Mass: 401.12094074
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1csc2n1cc(n2)C)F
• InChI: InChI=1S/C20H20FN3O3S/c1-12-9-24-16(11-28-20(24)22-12)19(26)23-7-3-4-13(10-23)18(25)15-8-14(21)5-6-17(15)27-2/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3
• InChIKey: SUDGXWFRDADBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.658327
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0987117
• LogD (pH = 7.4): 2.1107466
• Log P: 2.1109023
• Molar Refractivity: 115.5778 cm^3
• Polarizability: 38.8389 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -4.61
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3