N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 480892
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H22N4O2/c1-18(2)15-12(6-5-8-16-15)10-17-13(20)11-19-9-4-3-7-14(19)21/h5-6,8H,3-4,7,9-11H2,1-2H3,(H,17,20)
• InChIKey: MHSQNWSMWGLQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.74
• LOG S: -1.91
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 81.7569 cm^3
• 极化性: 30.686804 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.176862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55329686
• LogD (pH = 7.4): 0.16417827
• Log P: 0.19265427