1-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 205259
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1)CCCC3
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H25NO6/c1-13-18(28-12-19(24)23-10-8-14(9-11-23)21(25)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h6-7,14H,2-5,8-12H2,1H3,(H,25,26)
• InChIKey: CGDBPWAXLQGOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164261169
• PubChem CID: 1772487

理论计算性质

• Acid pKa: 3.8490388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7961214
• LogD (pH = 7.4): -0.7882038
• Log P: 2.4509697
• 摩尔折射率: 105.174 cm^3
• 极化性: 40.56054 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