2-[(3-methoxyphenyl)amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide

• ChemBase编号: 413170
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(NC1CC(NC(C1)(C)C)(C)C)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NC1CC(C)(C)NC(C1)(C)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C20H33N3O2/c1-7-17(21-14-9-8-10-16(11-14)25-6)18(24)22-15-12-19(2,3)23-20(4,5)13-15/h8-11,15,17,21,23H,7,12-13H2,1-6H3,(H,22,24)
• InChIKey: WDQDGBQUKHJVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.671896
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.92001325
• LogD (pH = 7.4): -0.4834856
• Log P: 2.3124177
• 摩尔折射率: 102.8068 cm^3
• 极化性: 39.93477 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6