2-(adamantan-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 756328
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: COCCN(C(=O)CC12CC3CC(C2)CC(C1)C3)C1CCN(CC1)C
• InChI: InChI=1S/C21H36N2O2/c1-22-5-3-19(4-6-22)23(7-8-25-2)20(24)15-21-12-16-9-17(13-21)11-18(10-16)14-21/h16-19H,3-15H2,1-2H3
• InChIKey: UWHLLRZILSXJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-(1-adamantyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91266745
• LogD (pH = 7.4): 0.84434205
• Log P: 1.9326507
• 摩尔折射率: 101.0477 cm^3
• 极化性: 39.91824 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6