1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 204717
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO7/c1-16-18-9-10-20(32-2)23(33-3)22(18)34-24(29)19(16)15-21(28)27-13-11-26(12-14-27,25(30)31)17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3,(H,30,31)
• InChIKey: ZQGBGYYITPJBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164260627
• PubChem CID: 1770139

理论计算性质

• Acid pKa: 3.9147522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0991443
• LogD (pH = 7.4): -0.5152818
• Log P: 2.6906276
• 摩尔折射率: 123.974 cm^3
• 极化性: 47.933777 Å^3
• 极化表面积: 102.37 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