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

• ChemBase编号: 198406
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C24H23NO6/c1-15-18-8-7-17(26)13-20(18)31-22(28)19(15)14-21(27)25-11-9-24(10-12-25,23(29)30)16-5-3-2-4-6-16/h2-8,13,26H,9-12,14H2,1H3,(H,29,30)
• InChIKey: VFIYOPOFKBMIAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254316
• PubChem CID: 5927745

理论计算性质

• Acid pKa: 3.9221797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.115808
• LogD (pH = 7.4): -0.65363353
• Log P: 2.7024047
• 摩尔折射率: 113.0285 cm^3
• 极化性: 43.487995 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 4
• 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