1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase编号: 218269
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1C[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC[C@H](C1)C(=O)O
• InChI: InChI=1S/C22H25NO6/c1-13(2)12-28-16-6-7-17-14(3)18(22(27)29-19(17)9-16)10-20(24)23-8-4-5-15(11-23)21(25)26/h6-7,9,15H,1,4-5,8,10-12H2,2-3H3,(H,25,26)
• InChIKey: XIEHHNNKAYCHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 164274179
• PubChem CID: 16408243

理论计算性质

• Acid pKa: 3.8786242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66269004
• LogD (pH = 7.4): -0.9355066
• Log P: 2.288999
• 摩尔折射率: 106.2055 cm^3
• 极化性: 41.10375 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 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