1-(2-methoxybenzoyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazine

• ChemBase编号: 837526
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12n(c(c(n1)C)CN1CCN(C(=O)c3c(OC)cccc3)CC1)ccs2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H22N4O2S/c1-14-16(23-11-12-26-19(23)20-14)13-21-7-9-22(10-8-21)18(24)15-5-3-4-6-17(15)25-2/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: JPNBASQYHXYRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazine
• 别名: 5-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}-6-methylimidazo[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): 1.0860842
• LogD (pH = 7.4): 1.5460299
• Log P: 1.5565358
• 摩尔折射率: 113.9791 cm^3
• 极化性: 38.701843 Å^3
• 极化表面积: 50.08 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: 2.69
• LOG S: -4.2
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4