N-(2-hydroxyethyl)-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 782053
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)CC(C)C)Cc1nccs1
• InChI: InChI=1S/C16H26N4O3S/c1-12(2)10-19-5-3-18-16(23)13(19)9-15(22)20(6-7-21)11-14-17-4-8-24-14/h4,8,12-13,21H,3,5-7,9-11H2,1-2H3,(H,18,23)
• InChIKey: SYHGAPMPAIXJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-(2-hydroxyethyl)-2-(1-isobutyl-3-oxo-2-piperazinyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.791067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2273006
• LogD (pH = 7.4): -0.72785443
• Log P: -0.5086433
• 摩尔折射率: 92.152 cm^3
• 极化性: 35.94843 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.12
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8