N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 394795
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(nccc2)N(CC)CC)C1)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCC(=O)N(C1)C)CC
• InChI: InChI=1S/C17H26N4O2/c1-4-21(5-2)16-13(7-6-10-18-16)11-19-17(23)14-8-9-15(22)20(3)12-14/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: URQWYOOWBWPAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.466226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10508205
• LogD (pH = 7.4): 0.78221995
• Log P: 0.8069388
• 摩尔折射率: 91.2554 cm^3
• 极化性: 34.360832 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.98
• LOG S: -1.55
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3