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

• ChemBase编号: 769620
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12=NCCn1c(CC(=O)N1CC(c3n(ccn3)C)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1csc2=NCCn12
• InChI: InChI=1S/C16H21N5OS/c1-19-7-4-17-15(19)12-3-2-6-20(10-12)14(22)9-13-11-23-16-18-5-8-21(13)16/h4,7,11-12H,2-3,5-6,8-10H2,1H3
• InChIKey: MWQYJAZMMJXGLD-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-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 3-{2-[3-(1-methyl-1H-imidazol-2-yl)-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): -1.0702919
• LogD (pH = 7.4): 0.19588813
• Log P: 0.24451551
• 摩尔折射率: 92.6155 cm^3
• 极化性: 34.7512 Å^3
• 极化表面积: 53.73 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: 3
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.95
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3