1-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 212407
• 分子式: C22H26N2O8
• 平均质量: 446.45044
• 单一同位素质量: 446.1689158
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C22H26N2O8/c1-12-15(22(29)32-17-9-14(30-2)8-16(31-3)20(12)17)10-18(25)23-11-19(26)24-6-4-13(5-7-24)21(27)28/h8-9,13H,4-7,10-11H2,1-3H3,(H,23,25)(H,27,28)
• InChIKey: VXKYNAQHEZBAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164268317
• PubChem CID: 4964866

理论计算性质

• Acid pKa: 4.0726943
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5443009
• LogD (pH = 7.4): -3.2203815
• Log P: -0.104474
• 摩尔折射率: 112.1815 cm^3
• 极化性: 43.349117 Å^3
• 极化表面积: 131.47 Å^2
• 可自由旋转的化学键: 7
• 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