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

• ChemBase编号: 847296
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: c12=NCCn1c(CC(=O)N1CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)Cc1csc2=NCCn12
• InChI: InChI=1S/C25H25N3O3S/c29-23(15-20-17-32-25-26-12-14-28(20)25)27-13-4-5-19(16-27)24(30)18-8-10-22(11-9-18)31-21-6-2-1-3-7-21/h1-3,6-11,17,19H,4-5,12-16H2
• InChIKey: BQPDUKADIWETBP-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-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
• 别名: [1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-piperidinyl](4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.502306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.441756
• LogD (pH = 7.4): 3.0563369
• Log P: 3.0741794
• 摩尔折射率: 126.9669 cm^3
• 极化性: 48.380127 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.29
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6