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

• ChemBase编号: 580567
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c12=NCCn1c(CC(=O)N1CC(C(=O)c3ccc(cc3)c3ccccc3)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)Cc1csc2=NCCn12
• InChI: InChI=1S/C25H25N3O2S/c29-23(15-22-17-31-25-26-12-14-28(22)25)27-13-4-7-21(16-27)24(30)20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-3,5-6,8-11,17,21H,4,7,12-16H2
• InChIKey: VYTYFJSZUYXMHC-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-phenylbenzoyl)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-phenylbenzoyl)piperidin-1-yl]ethanone
• 别名: 4-biphenylyl[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.387255
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.588694
• LogD (pH = 7.4): 3.203275
• Log P: 3.2211175
• 摩尔折射率: 125.8623 cm^3
• 极化性: 49.01393 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.75
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5