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

• ChemBase编号: 361886
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(c2cc(C(=O)NCCC3N(CCC3)C)ncc2)CCCCCCCC1
• Canonical SMILES: CN1CCCC1CCNC(=O)c1nccc(c1)N1CCCCCCCC1
• InChI: InChI=1S/C21H34N4O/c1-24-14-8-9-18(24)10-13-23-21(26)20-17-19(11-12-22-20)25-15-6-4-2-3-5-7-16-25/h11-12,17-18H,2-10,13-16H2,1H3,(H,23,26)
• InChIKey: CMUCOPWVAYQBGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30906853
• LogD (pH = 7.4): 1.1870793
• Log P: 3.0520248
• 摩尔折射率: 107.9735 cm^3
• 极化性: 41.096844 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5