3-[(6-carboxylatohexyl)carbamoyl]-5-hydroxypyridin-1-ium

• ChemBase编号: 181035
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(C(=O)NCCCCCCC(=O)[O-])cc(c[nH+]c1)O
• Canonical SMILES: [O-]C(=O)CCCCCCNC(=O)c1c[nH+]cc(c1)O
• InChI: InChI=1S/C13H18N2O4/c16-11-7-10(8-14-9-11)13(19)15-6-4-2-1-3-5-12(17)18/h7-9,16H,1-6H2,(H,15,19)(H,17,18)
• InChIKey: LVCBUOAQGBKVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-carboxylatohexyl)carbamoyl]-5-hydroxypyridin-1-ium
• IUPAC传统名: 3-[(6-carboxylatohexyl)carbamoyl]-5-hydroxypyridin-1-ium

登记号

• PubChem SID: 164236945
• PubChem CID: 3815581

理论计算性质

• Acid pKa: 4.463586
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3135325
• LogD (pH = 7.4): -2.1503844
• Log P: 0.5390928
• 摩尔折射率: 81.2949 cm^3
• 极化性: 26.469929 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds