3-(3-fluoro-4-phenylbenzoyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine

• ChemBase编号: 424071
• 分子式: C24H20FN3O2S
• 平均质量: 433.4979032
• 单一同位素质量: 433.12602612
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C24H20FN3O2S/c25-20-13-17(8-9-19(20)16-5-2-1-3-6-16)22(29)18-7-4-10-27(14-18)23(30)21-15-28-11-12-31-24(28)26-21/h1-3,5-6,8-9,11-13,15,18H,4,7,10,14H2
• InChIKey: KGHLTNORMIBJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• 别名: (2-fluoro-4-biphenylyl)[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.217464
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.250246
• LogD (pH = 7.4): 4.2502775
• Log P: 4.250278
• 摩尔折射率: 129.4098 cm^3
• 极化性: 45.38421 Å^3
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.26
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4