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

• ChemBase编号: 630452
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c12=NCCn1c(CC(=O)N1CC(c3ccccc3)(CCC1)C)cs2
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H23N3OS/c1-19(15-6-3-2-4-7-15)8-5-10-21(14-19)17(23)12-16-13-24-18-20-9-11-22(16)18/h2-4,6-7,13H,5,8-12,14H2,1H3
• InChIKey: OLKUUZUROGQMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: 3-[2-(3-methyl-3-phenylpiperidin-1-yl)-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): 1.6853554
• LogD (pH = 7.4): 2.2999363
• Log P: 2.3177788
• 摩尔折射率: 99.7878 cm^3
• 极化性: 37.999744 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.85
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3