N-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}acetamide

• ChemBase编号: 720103
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(NC(=O)C)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C14H20N4O2/c1-10(19)17-12-4-3-7-18(9-12)14(20)11-5-6-16-13(8-11)15-2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: JEFRNTIVOQBARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}acetamide
• 别名: N-{1-[2-(methylamino)isonicotinoyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.283836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48051313
• LogD (pH = 7.4): -0.39301828
• Log P: -0.3917712
• 摩尔折射率: 77.885 cm^3
• 极化性: 28.644844 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.79
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3