1-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 219116
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-7-15(26-3)18-12(2)14(20(25)27-16(18)8-11)9-17(22)21-6-4-5-13(10-21)19(23)24/h7-8,13H,4-6,9-10H2,1-3H3,(H,23,24)
• InChIKey: HCXYZDNJEHTXHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275026
• PubChem CID: 16409033

理论计算性质

• Acid pKa: 3.8038313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1293095
• LogD (pH = 7.4): -1.4328117
• Log P: 1.8278093
• 摩尔折射率: 97.802 cm^3
• 极化性: 37.613453 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4
• 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