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

• ChemBase编号: 201527
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-15-4-6-17(27-3)13(2)19(15)28-21(26)16(12)5-7-18(23)22-10-8-14(9-11-22)20(24)25/h4,6,14H,5,7-11H2,1-3H3,(H,24,25)
• InChIKey: PXXHJUHCQYWXFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257437
• PubChem CID: 1760246

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92747676
• LogD (pH = 7.4): -0.8184762
• Log P: 2.1164706
• 摩尔折射率: 102.557 cm^3
• 极化性: 39.445183 Å^3
• 极化表面积: 93.14 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