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

• ChemBase编号: 199857
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c12c(c(cc(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)ccc(c2C)O
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C24H23NO6/c1-15-19(26)8-7-18-16(14-21(28)31-22(15)18)13-20(27)25-11-9-24(10-12-25,23(29)30)17-5-3-2-4-6-17/h2-8,14,26H,9-13H2,1H3,(H,29,30)
• InChIKey: DGAGDTLLKNNZJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255767
• PubChem CID: 5921006

理论计算性质

• Acid pKa: 4.0920677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3981427
• LogD (pH = 7.4): -0.346117
• Log P: 2.8202755
• 摩尔折射率: 113.7126 cm^3
• 极化性: 43.414703 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