1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 324507
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(n2c(=NCC2)sc1)CN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1csc2=NCCn12)C
• InChI: InChI=1S/C18H27N3OS/c1-14(2)5-4-7-18(3)8-6-16(22)20(13-18)11-15-12-23-17-19-9-10-21(15)17/h5,12H,4,6-11,13H2,1-3H3
• InChIKey: BGJMTBZJCGKGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.006046
• LogD (pH = 7.4): 2.5412276
• Log P: 2.555028
• 摩尔折射率: 98.7404 cm^3
• 极化性: 37.37255 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.29
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5