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

• ChemBase编号: 373353
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12=NCCn1c(CC(=O)N1CCN(Cc3cc(ccc3)C)CC1)cs2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H24N4OS/c1-15-3-2-4-16(11-15)13-21-7-9-22(10-8-21)18(24)12-17-14-25-19-20-5-6-23(17)19/h2-4,11,14H,5-10,12-13H2,1H3
• InChIKey: DPRCCTYUHHABRH-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-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 3-{2-[4-(3-methylbenzyl)piperazin-1-yl]-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): -0.654113
• LogD (pH = 7.4): 1.4472213
• Log P: 1.6756492
• 摩尔折射率: 104.385 cm^3
• 极化性: 39.44758 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4