1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 835512
• 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(CCc3ccc(F)cc3)CCC1)cs2
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C20H24FN3OS/c21-17-7-5-15(6-8-17)3-4-16-2-1-10-23(13-16)19(25)12-18-14-26-20-22-9-11-24(18)20/h5-8,14,16H,1-4,9-13H2
• InChIKey: ZKGWNSSOAIQVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-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-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 3-(2-{3-[2-(4-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: 39.42859 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