N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 566668
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C(C(=O)N(C1CC(NC(C1)(C)C)(C)C)C)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(C1CC(C)(C)NC(C1)(C)C)C)C
• InChI: InChI=1S/C21H38N4O2/c1-15(2)8-10-25-11-9-22-19(27)17(25)12-18(26)24(7)16-13-20(3,4)23-21(5,6)14-16/h8,16-17,23H,9-14H2,1-7H3,(H,22,27)
• InChIKey: KWRSERCCOCKUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.6406145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3649135
• LogD (pH = 7.4): -1.9635739
• Log P: 0.8800308
• 摩尔折射率: 110.3561 cm^3
• 极化性: 43.177757 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -1.32
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5