9-hydroxy-4-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase编号: 201713
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c12c(c3c(oc1=O)ccc(c3)O)CCCN2C(=O)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCc2c1c(=O)oc1c2cc(cc1)O)CN1CCCCC1
• InChI: InChI=1S/C19H22N2O4/c22-13-6-7-16-15(11-13)14-5-4-10-21(18(14)19(24)25-16)17(23)12-20-8-2-1-3-9-20/h6-7,11,22H,1-5,8-10,12H2
• InChIKey: RCGISSJDMXQGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC传统名: 9-hydroxy-4-[2-(piperidin-1-yl)acetyl]-1H,2H,3H-chromeno[3,4-b]pyridin-5-one

登记号

• PubChem SID: 164257623
• PubChem CID: 750510

理论计算性质

• Acid pKa: 9.322072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14123602
• LogD (pH = 7.4): 1.3946828
• Log P: 1.6506068
• 摩尔折射率: 94.2173 cm^3
• 极化性: 36.008907 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds