3-(1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 548577
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C19H28N4O3S/c1-14-17(27-19-20-6-8-23(14)19)18(25)22-7-2-3-15(13-22)4-5-16(24)21-9-11-26-12-10-21/h15H,2-13H2,1H3
• InChIKey: DELXPUIZRPGUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 3-methyl-2-{[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]carbonyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07187641
• LogD (pH = 7.4): 0.012006375
• Log P: 0.013188722
• 摩尔折射率: 108.0287 cm^3
• 极化性: 40.682625 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.41
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4