1-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 207618
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO7/c1-11-13-8-16(26-2)17(27-3)10-15(13)28-20(25)14(11)9-18(22)21-6-4-12(5-7-21)19(23)24/h8,10,12H,4-7,9H2,1-3H3,(H,23,24)
• InChIKey: HICSBBADARKKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164263528
• PubChem CID: 1780390

理论计算性质

• Acid pKa: 3.8500097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6531065
• LogD (pH = 7.4): -2.237893
• Log P: 1.0008092
• 摩尔折射率: 99.378 cm^3
• 极化性: 38.403564 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 5
• 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