2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase编号: 711957
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)c(nc(s1)C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C14H22N4O2S/c1-4-15-12(19)9-17-5-7-18(8-6-17)14(20)13-10(2)16-11(3)21-13/h4-9H2,1-3H3,(H,15,19)
• InChIKey: PVGNAGJNEPUTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC传统名: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide
• 别名: 2-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.802857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71182376
• LogD (pH = 7.4): -0.5863099
• Log P: -0.58445036
• 摩尔折射率: 82.5567 cm^3
• 极化性: 31.277454 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.05
• LOG S: -2.73
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4