1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine

• ChemBase编号: 728807
• 分子式: C18H16F3N3OS
• 平均质量: 379.3993496
• 单一同位素质量: 379.09661781
• SMILES: n12c(C(=O)N3CCCCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C18H16F3N3OS/c19-18(20,21)13-6-4-5-12(9-13)14-10-24-15(11-26-17(24)22-14)16(25)23-7-2-1-3-8-23/h4-6,9-11H,1-3,7-8H2
• InChIKey: GBOMWDMQKHFDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• IUPAC传统名: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• 别名: 3-(1-piperidinylcarbonyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.7709432
• LogD (pH = 7.4): 3.7725146
• Log P: 3.7725346
• 摩尔折射率: 105.1416 cm^3
• 极化性: 35.301308 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 3.84
• LOG S: -6.22
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3