N-[5-(6-hydroxyhexyl)-6-methylpyridin-2-yl]acetamide

• ChemBase编号: 862169
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: n1c(NC(=O)C)ccc(c1C)CCCCCCO
• Canonical SMILES: Cc1nc(NC(=O)C)ccc1CCCCCCO
• InChI: InChI=1S/C14H22N2O2/c1-11-13(7-5-3-4-6-10-17)8-9-14(15-11)16-12(2)18/h8-9,17H,3-7,10H2,1-2H3,(H,15,16,18)
• InChIKey: OTYUOWJBYLQGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(6-hydroxyhexyl)-6-methylpyridin-2-yl]acetamide
• IUPAC传统名: N-[5-(6-hydroxyhexyl)-6-methylpyridin-2-yl]acetamide
• 别名: N-[5-(6-hydroxyhexyl)-6-methylpyridin-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.282904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8622717
• LogD (pH = 7.4): 2.016312
• Log P: 2.0186975
• 摩尔折射率: 73.644 cm^3
• 极化性: 27.668013 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.03
• LOG S: -2.76
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7