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

• ChemBase编号: 436383
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12=NCCn1c(CC(=O)N1CCC(Oc3c(C)cccc3)CC1)cs2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H23N3O2S/c1-14-4-2-3-5-17(14)24-16-6-9-21(10-7-16)18(23)12-15-13-25-19-20-8-11-22(15)19/h2-5,13,16H,6-12H2,1H3
• InChIKey: GJAIUXFYSUUKMG-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-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 3-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1238443
• LogD (pH = 7.4): 1.738425
• Log P: 1.7562677
• 摩尔折射率: 101.7065 cm^3
• 极化性: 38.604115 Å^3
• 极化表面积: 45.14 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4