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

• ChemBase编号: 465178
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: c12=NCCn1c(CC(=O)N1CCC(Cc3ccc(F)cc3)CC1)cs2
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H22FN3OS/c20-16-3-1-14(2-4-16)11-15-5-8-22(9-6-15)18(24)12-17-13-25-19-21-7-10-23(17)19/h1-4,13,15H,5-12H2
• InChIKey: ASEJMUYXOFUZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 3-{2-[4-(4-fluorobenzyl)-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): 1.8166714
• LogD (pH = 7.4): 2.4312522
• Log P: 2.449095
• 摩尔折射率: 100.2841 cm^3
• 极化性: 37.59116 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 4