2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide

• ChemBase编号: 403849
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(c(snn1)CNC(=O)CC1N(C(C)C)CCNC1=O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-9(2)14-12(23-19-18-14)8-17-13(21)7-11-15(22)16-5-6-20(11)10(3)4/h9-11H,5-8H2,1-4H3,(H,16,22)(H,17,21)
• InChIKey: VIZPQRMVKWVZDB-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-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6239642
• LogD (pH = 7.4): 0.7152504
• Log P: 0.8509725
• 摩尔折射率: 89.7258 cm^3
• 极化性: 34.39585 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.322093

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.58
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6