2,2-dimethyl-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one

• ChemBase编号: 606810
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: N1C(C(=O)N2CCN(c3nccs3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C14H20N4O2S2/c1-14(2)12(20)16-10(9-22-14)11(19)17-4-6-18(7-5-17)13-15-3-8-21-13/h3,8,10H,4-7,9H2,1-2H3,(H,16,20)
• InChIKey: BDTJYYOGWBHCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]carbonyl}thiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.829181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78717023
• LogD (pH = 7.4): 0.7887486
• Log P: 0.78891385
• 摩尔折射率: 87.96 cm^3
• 极化性: 33.606728 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2