4-(azonan-1-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 861632
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cc(N2CCCCCCCC2)ccn1)NCc1cnccc1
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCCCCC1)NCc1cccnc1
• InChI: InChI=1S/C20H26N4O/c25-20(23-16-17-8-7-10-21-15-17)19-14-18(9-11-22-19)24-12-5-3-1-2-4-6-13-24/h7-11,14-15H,1-6,12-13,16H2,(H,23,25)
• InChIKey: SJOYCNJSGBPZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azonan-1-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(azonan-1-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(1-azonanyl)-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.49014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8780196
• LogD (pH = 7.4): 3.0127676
• Log P: 3.0146568
• 摩尔折射率: 100.3335 cm^3
• 极化性: 37.939957 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4