1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 199559
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-14-4-5-16(26-3)12(2)18(14)27-20(25)15(11)10-17(22)21-8-6-13(7-9-21)19(23)24/h4-5,13H,6-10H2,1-3H3,(H,23,24)
• InChIKey: BEJVSHYMXWTLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164255469
• PubChem CID: 1803905

理论计算性质

• Acid pKa: 3.8652363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.032678664
• LogD (pH = 7.4): -1.5593046
• Log P: 1.671902
• 摩尔折射率: 97.956 cm^3
• 极化性: 37.613377 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