1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 206629
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-3-13-10-18(23)27-19-12(2)16(5-4-15(13)19)26-11-17(22)21-8-6-14(7-9-21)20(24)25/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,24,25)
• InChIKey: MEWZCHGHCUWIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262539
• PubChem CID: 1776176

理论计算性质

• Acid pKa: 3.8504977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42113614
• LogD (pH = 7.4): -1.1638855
• Log P: 2.0745764
• 摩尔折射率: 98.0181 cm^3
• 极化性: 37.61308 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