N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(3-chloro-4-hydroxyphenyl)acetamide

• ChemBase编号: 617266
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)Cc2cc(c(cc2)O)Cl)cccn1
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C21H26ClN3O2/c22-18-13-16(8-9-19(18)26)14-20(27)24-15-17-7-6-10-23-21(17)25-11-4-2-1-3-5-12-25/h6-10,13,26H,1-5,11-12,14-15H2,(H,24,27)
• InChIKey: RAFLXVHFGVKHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(3-chloro-4-hydroxyphenyl)acetamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(3-chloro-4-hydroxyphenyl)acetamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-2-(3-chloro-4-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9408097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5774407
• LogD (pH = 7.4): 4.141906
• Log P: 4.170723
• 摩尔折射率: 109.412 cm^3
• 极化性: 41.543888 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 3.15
• LOG S: -4.14
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5