1-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 204809
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-2-6-18-15-24(29)33-22-16-20(9-10-21(18)22)32-17-23(28)27-13-11-26(12-14-27,25(30)31)19-7-4-3-5-8-19/h3-5,7-10,15-16H,2,6,11-14,17H2,1H3,(H,30,31)
• InChIKey: ZVRQTZHADMPMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164260719
• PubChem CID: 1770457

理论计算性质

• Acid pKa: 3.923598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1125839
• LogD (pH = 7.4): 0.49430224
• Log P: 3.695542
• 摩尔折射率: 122.1739 cm^3
• 极化性: 47.230713 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 7
• 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