N-(2-hydroxyethyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 674123
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: C(=O)(N(Cc1nccs1)CCO)CC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: OCCN(C(=O)CC1CC(C)(C)NC(C1)(C)C)Cc1nccs1
• InChI: InChI=1S/C17H29N3O2S/c1-16(2)10-13(11-17(3,4)19-16)9-15(22)20(6-7-21)12-14-18-5-8-23-14/h5,8,13,19,21H,6-7,9-12H2,1-4H3
• InChIKey: SGFHXQZQJJGGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-(2-hydroxyethyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3631058
• LogD (pH = 7.4): -1.9399648
• Log P: 0.8698769
• 摩尔折射率: 92.8203 cm^3
• 极化性: 36.523014 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6