N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(4-fluorophenyl)-2-hydroxyacetamide

• ChemBase编号: 631651
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)C(c2ccc(cc2)F)O)cccn1
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C21H26FN3O2/c22-18-10-8-16(9-11-18)19(26)21(27)24-15-17-7-6-12-23-20(17)25-13-4-2-1-3-5-14-25/h6-12,19,26H,1-5,13-15H2,(H,24,27)
• InChIKey: MKHXNWSCJJBBMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3500805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.706099
• LogD (pH = 7.4): 3.37966
• Log P: 3.4040766
• 摩尔折射率: 104.1809 cm^3
• 极化性: 39.331882 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: 3.37
• LOG S: -4.79
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5