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

• ChemBase编号: 206228
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H23NO6/c1-11-8-15(18-12(2)13(3)20(25)27-16(18)9-11)26-10-17(22)21-6-4-14(5-7-21)19(23)24/h8-9,14H,4-7,10H2,1-3H3,(H,23,24)
• InChIKey: CPNFMHOQYNWLQO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262138
• PubChem CID: 1807184

理论计算性质

• Acid pKa: 3.8305314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35284537
• LogD (pH = 7.4): -1.2225364
• Log P: 2.0255582
• 摩尔折射率: 97.7742 cm^3
• 极化性: 37.613026 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds