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

• ChemBase编号: 199032
• 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(c2)OC)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-12-15-4-3-14(26-2)11-17(15)27-20(25)16(12)5-6-18(22)21-9-7-13(8-10-21)19(23)24/h3-4,11,13H,5-10H2,1-2H3,(H,23,24)
• InChIKey: FKOJKSIWLCHBLK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254942
• PubChem CID: 1754064

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41405538
• LogD (pH = 7.4): -1.3318976
• Log P: 1.6030492
• 摩尔折射率: 97.5158 cm^3
• 极化性: 37.685505 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