N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 427890
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1C(CC(CC(=O)N[C@@H]([C@H](c2ccc(cc2)O)O)C)CC1(C)C)(C)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-13(18(25)15-6-8-16(23)9-7-15)21-17(24)10-14-11-19(2,3)22-20(4,5)12-14/h6-9,13-14,18,22-23,25H,10-12H2,1-5H3,(H,21,24)/t13-,18-/m1/s1
• InChIKey: JQEOFGHOJNGCNH-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.423979
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.1405687
• LogD (pH = 7.4): -0.59156144
• Log P: 1.0970998
• 摩尔折射率: 99.4581 cm^3
• 极化性: 39.333054 Å^3
• 极化表面积: 81.59 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: 4
• Log P: 2.35
• LOG S: -3.17
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5