2-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}-N-(propan-2-yl)acetamide

• ChemBase编号: 832165
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)18-8-6-17(7-9-18)13-24-11-5-10-21(27,20(24)26)14-22-12-19(25)23-16(3)4/h6-9,15-16,22,27H,5,10-14H2,1-4H3,(H,23,25)
• InChIKey: GFZUYTRRUGOYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-isopropylacetamide
• 别名: N~2~-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}-N~1~-isopropylglycinamide

理论计算性质

JChem

• Acid pKa: 12.449002
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.74576896
• LogD (pH = 7.4): 0.97460556
• Log P: 1.5667061
• 摩尔折射率: 106.7112 cm^3
• 极化性: 41.70469 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.39
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8