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

• ChemBase编号: 200340
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-16-19-9-8-18(31-2)14-21(19)32-23(28)20(16)15-22(27)26-12-10-25(11-13-26,24(29)30)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,29,30)
• InChIKey: YBOTVKPNJJEZPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256250
• PubChem CID: 1757627

理论计算性质

• Acid pKa: 3.9214725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2632896
• LogD (pH = 7.4): -0.35406867
• Log P: 2.8482988
• 摩尔折射率: 117.5108 cm^3
• 极化性: 45.394165 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