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

• ChemBase编号: 199638
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-17-20-9-8-19(32-2)16-22(20)33-24(29)21(17)10-11-23(28)27-14-12-26(13-15-27,25(30)31)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,30,31)
• InChIKey: JYORQODPHAROCN-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]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164255548
• PubChem CID: 1804202

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.064214
• LogD (pH = 7.4): 0.3266834
• Log P: 3.2928674
• 摩尔折射率: 122.1118 cm^3
• 极化性: 47.23115 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 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