1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 465674
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: c12=NCCn1c(CC(=O)N1CC(CCc3cc(F)ccc3)CCC1)cs2
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C20H24FN3OS/c21-17-5-1-3-15(11-17)6-7-16-4-2-9-23(13-16)19(25)12-18-14-26-20-22-8-10-24(18)20/h1,3,5,11,14,16H,2,4,6-10,12-13H2
• InChIKey: NQCVPLZVZLWRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 3-(2-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3391938
• LogD (pH = 7.4): 2.9537747
• Log P: 2.9716172
• 摩尔折射率: 104.8081 cm^3
• 极化性: 39.428963 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.81
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5