2-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-(2-methylphenyl)acetamide

• ChemBase编号: 526582
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15-8-5-6-9-16(15)22-17(24)12-21-13-20(26)10-7-11-23(18(20)25)14-19(2,3)4/h5-6,8-9,21,26H,7,10-14H2,1-4H3,(H,22,24)
• InChIKey: HDRCBAHKYJIPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-(2-methylphenyl)acetamide
• 别名: N~2~-{[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~-(2-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.423593
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.048350073
• LogD (pH = 7.4): 1.595793
• Log P: 1.9771347
• 摩尔折射率: 103.4823 cm^3
• 极化性: 39.85791 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7