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

• ChemBase编号: 205771
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16-13-20(32-3)23-17(2)19(24(29)33-21(23)14-16)15-22(28)27-11-9-26(10-12-27,25(30)31)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,30,31)
• InChIKey: IQPXNVQVOQMUMN-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]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164261681
• PubChem CID: 1774836

理论计算性质

• Acid pKa: 3.8938608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.750103
• LogD (pH = 7.4): 0.14496593
• Log P: 3.36172
• 摩尔折射率: 122.552 cm^3
• 极化性: 47.157566 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