N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 393230
• 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](c2ccccc2)O)CO)CC1(C)C)(C)C
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2)11-14(12-20(3,4)22-19)10-17(24)21-16(13-23)18(25)15-8-6-5-7-9-15/h5-9,14,16,18,22-23,25H,10-13H2,1-4H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: KAJDKAYANVCFMX-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.432709
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.8891146
• LogD (pH = 7.4): -1.4661449
• Log P: 1.3436737
• 摩尔折射率: 99.0209 cm^3
• 极化性: 39.34922 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 4
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6