4-(azonan-1-yl)-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide

• ChemBase编号: 463581
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(c2cc(C(=O)NCCN(CC)CC)ncc2)CCCCCCCC1
• Canonical SMILES: CCN(CCNC(=O)c1nccc(c1)N1CCCCCCCC1)CC
• InChI: InChI=1S/C20H34N4O/c1-3-23(4-2)16-13-22-20(25)19-17-18(11-12-21-19)24-14-9-7-5-6-8-10-15-24/h11-12,17H,3-10,13-16H2,1-2H3,(H,22,25)
• InChIKey: HMZJKQUDRVZEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azonan-1-yl)-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(azonan-1-yl)-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide
• 别名: 4-(1-azonanyl)-N-[2-(diethylamino)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.569211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.046416666
• LogD (pH = 7.4): 1.5911697
• Log P: 3.2401166
• 摩尔折射率: 105.3941 cm^3
• 极化性: 39.984917 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.48
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7