N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 406836
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O3/c1-22-11-10-19(12-14-5-7-17-8-6-14)16(21)13-18-9-3-2-4-15(18)20/h5-8H,2-4,9-13H2,1H3
• InChIKey: HEEZVKPUUZSSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.408884
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44274986
• LogD (pH = 7.4): -0.33476615
• Log P: -0.33314657
• 摩尔折射率: 82.955 cm^3
• 极化性: 32.086502 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -1.47
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7