2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 627861
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(C(=O)N(C1CC(NC(C1)(C)C)(C)C)C)C1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CC(C)(C)NC(C1)(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-22(2)14-18(15-23(3,4)25-22)26(5)20(28)13-19-21(29)24-11-12-27(19)16-17-9-7-6-8-10-17/h6-10,18-19,25H,11-16H2,1-5H3,(H,24,29)
• InChIKey: RPMSETUUXVDSDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0841975
• LogD (pH = 7.4): -1.6108304
• Log P: 1.2432579
• 摩尔折射率: 115.8505 cm^3
• 极化性: 45.646675 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: 2.97
• LOG S: -1.2
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5