6-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 354522
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: n12c(C(=O)NC3C(=O)NCCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)F)NC1CCCNC1=O
• InChI: InChI=1S/C17H15FN4O2S/c18-11-5-3-10(4-6-11)13-8-22-14(9-25-17(22)21-13)16(24)20-12-2-1-7-19-15(12)23/h3-6,8-9,12H,1-2,7H2,(H,19,23)(H,20,24)
• InChIKey: ZGUDLSJPDRJDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-(2-oxopiperidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4741906
• LogD (pH = 7.4): 1.4757956
• Log P: 1.4758164
• 摩尔折射率: 102.4354 cm^3
• 极化性: 35.169697 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.558606
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3