N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 569168
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(c1ncccc1C)(C1CC1)NC(=O)CC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(NC(c1ncccc1C)C1CC1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H33N3O/c1-14-7-6-10-22-18(14)19(16-8-9-16)23-17(25)11-15-12-20(2,3)24-21(4,5)13-15/h6-7,10,15-16,19,24H,8-9,11-13H2,1-5H3,(H,23,25)
• InChIKey: ZIPSUPXUROCWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.893649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30509934
• LogD (pH = 7.4): 0.16365261
• Log P: 2.974098
• 摩尔折射率: 101.1453 cm^3
• 极化性: 40.101204 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.94
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5