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

• ChemBase编号: 206648
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)O)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H21NO6/c1-11-7-14(18-12(2)9-17(22)26-15(18)8-11)25-10-16(21)20-5-3-13(4-6-20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)
• InChIKey: GROJVGYPODRKQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262558
• PubChem CID: 1776228

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.041365743
• LogD (pH = 7.4): -1.617425
• Log P: 1.6300079
• 摩尔折射率: 93.4171 cm^3
• 极化性: 35.78286 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8319187

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds