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

• ChemBase编号: 198403
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H21NO6/c25-17-6-7-18-15(13-21(27)30-19(18)14-17)12-20(26)24-10-8-23(9-11-24,22(28)29)16-4-2-1-3-5-16/h1-7,13-14,25H,8-12H2,(H,28,29)
• InChIKey: NMFVSVXUFAFWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254313
• PubChem CID: 5912177

理论计算性质

• Acid pKa: 4.0660386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8583849
• LogD (pH = 7.4): -0.96880466
• Log P: 2.3068542
• 摩尔折射率: 108.6714 cm^3
• 极化性: 41.652702 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