1-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 206128
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)N1CCC(C(=O)O)CC1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)O)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16-12-21(32-15-23(28)27-10-8-19(9-11-27)25(29)30)24-17(2)20(26(31)33-22(24)13-16)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,29,30)
• InChIKey: JIUNPQWTBNSGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262038
• PubChem CID: 1806886

理论计算性质

• Acid pKa: 3.8300745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.930777
• LogD (pH = 7.4): 0.35561848
• Log P: 3.603931
• 摩尔折射率: 122.4702 cm^3
• 极化性: 47.158707 Å^3
• 极化表面积: 93.14 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