N-(propan-2-yl)-2-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]acetamide

• ChemBase编号: 572394
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-13(2)21-18(24)12-22-7-9-23(10-8-22)20(25)19-16(5)14(3)11-15(4)17(19)6/h11,13H,7-10,12H2,1-6H3,(H,21,24)
• InChIKey: OYMBXZDRGGDVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-isopropyl-2-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]acetamide
• 别名: N-isopropyl-2-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.176824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4855576
• LogD (pH = 7.4): 2.8332922
• Log P: 2.8401432
• 摩尔折射率: 103.1156 cm^3
• 极化性: 38.79724 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4