2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 487307
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1c(csc1CCNC(=O)CC1N(C(C)C)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2S/c1-14(2)24-11-10-22-20(26)17(24)12-18(25)21-9-8-19-23-16(13-27-19)15-6-4-3-5-7-15/h3-7,13-14,17H,8-12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: FEPADUVZIYIRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.914982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15260985
• LogD (pH = 7.4): 1.5809078
• Log P: 1.7569509
• 摩尔折射率: 105.8498 cm^3
• 极化性: 42.519276 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: 2.62
• LOG S: -2.66
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6