1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 205369
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)CCC3
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C27H27NO6/c1-17-22(11-10-20-19-8-5-9-21(19)25(30)34-24(17)20)33-16-23(29)28-14-12-27(13-15-28,26(31)32)18-6-3-2-4-7-18/h2-4,6-7,10-11H,5,8-9,12-16H2,1H3,(H,31,32)
• InChIKey: SMNFJMNXGFYXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261279
• PubChem CID: 1772881

理论计算性质

• Acid pKa: 3.9363036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1254957
• LogD (pH = 7.4): 0.5017619
• Log P: 3.6962194
• 摩尔折射率: 125.169 cm^3
• 极化性: 48.27204 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