N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 687247
• 分子式: C18H24N4O2S2
• 平均质量: 392.53876
• 单一同位素质量: 392.13406803
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H24N4O2S2/c1-12-13(2)26-17(21-12)5-6-19-16(23)10-15-18(24)20-7-8-22(15)11-14-4-3-9-25-14/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: ZLPQPWHSOJWFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.665613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3275667
• LogD (pH = 7.4): 1.3140098
• Log P: 1.3650776
• 摩尔折射率: 103.0685 cm^3
• 极化性: 39.71568 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.62
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7