2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 820067
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1scc(n1)C)C)CC(C)(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-12-10-24-14(19-12)9-20(5)15(22)8-13-16(23)18-6-7-21(13)11-17(2,3)4/h10,13H,6-9,11H2,1-5H3,(H,18,23)
• InChIKey: JHLSKPVFWDTXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.903685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98537326
• LogD (pH = 7.4): 0.48852563
• Log P: 0.6908297
• 摩尔折射率: 94.8493 cm^3
• 极化性: 37.045254 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -0.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6