2-(2-oxopiperidin-1-yl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 864398
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(CN1CCCCC1=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H29N3O2/c1-13(2)18-9-6-14(7-10-18)11-17-15(20)12-19-8-4-3-5-16(19)21/h13-14H,3-12H2,1-2H3,(H,17,20)
• InChIKey: HCEBCRNJKAVKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.840692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1742685
• LogD (pH = 7.4): -2.0108023
• Log P: 0.24414204
• 摩尔折射率: 83.9956 cm^3
• 极化性: 32.688103 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.79
• LOG S: -2.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5