N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 574627
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(C(=O)N(C1CC(NC(C1)(C)C)(C)C)C)C1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CC(C)(C)NC(C1)(C)C)C)Cc1ccccn1
• InChI: InChI=1S/C22H35N5O2/c1-21(2)13-17(14-22(3,4)25-21)26(5)19(28)12-18-20(29)24-10-11-27(18)15-16-8-6-7-9-23-16/h6-9,17-18,25H,10-15H2,1-5H3,(H,24,29)
• InChIKey: QZUMZQRJRHMTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.253751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3011804
• LogD (pH = 7.4): -2.6910686
• Log P: 0.10705729
• 摩尔折射率: 113.1714 cm^3
• 极化性: 44.74662 Å^3
• 极化表面积: 77.57 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.74
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5