N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 742260
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ncccc1C)Cc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C21H25N3O2/c1-17-8-7-12-22-19(17)15-24(14-18-9-3-2-4-10-18)21(26)16-23-13-6-5-11-20(23)25/h2-4,7-10,12H,5-6,11,13-16H2,1H3
• InChIKey: KDIQDYIKGYTQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.368628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9761977
• LogD (pH = 7.4): 2.0324254
• Log P: 2.0331953
• 摩尔折射率: 101.0431 cm^3
• 极化性: 39.044968 Å^3
• 极化表面积: 53.51 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: 2.01
• LOG S: -2.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6