1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 816929
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: n12c(C(=O)N3CC(C(=O)N)CCC3)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O2S/c19-13-5-1-3-11(7-13)14-9-23-15(10-26-18(23)21-14)17(25)22-6-2-4-12(8-22)16(20)24/h1,3,5,7,9-10,12H,2,4,6,8H2,(H2,20,24)
• InChIKey: WKGXQHDBGHKOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-3-carboxamide
• 别名: 1-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.752186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6075312
• LogD (pH = 7.4): 1.6090777
• Log P: 1.6090974
• 摩尔折射率: 107.2924 cm^3
• 极化性: 37.003418 Å^3
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.96
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3