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

• ChemBase编号: 204521
• 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(OCC(=O)N1CCC(C(=O)O)CC1)cc2)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H21NO6/c25-21(24-10-8-16(9-11-24)23(27)28)14-29-17-6-7-18-19(15-4-2-1-3-5-15)13-22(26)30-20(18)12-17/h1-7,12-13,16H,8-11,14H2,(H,27,28)
• InChIKey: XJLBKBJVCLOGFP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260431
• PubChem CID: 1768952

理论计算性质

• Acid pKa: 3.8259797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57328296
• LogD (pH = 7.4): -0.9998683
• Log P: 2.2503903
• 摩尔折射率: 117.6466 cm^3
• 极化性: 41.716103 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 5
• 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