1-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 204919
• 分子式: C33H28FNO6
• 平均质量: 553.5769232
• 单一同位素质量: 553.19006584
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1coc2c1cc1c(C)c(CC(=O)N3CCC(CC3)(C(=O)O)c3ccccc3)c(=O)oc1c2C
• InChI: InChI=1S/C33H28FNO6/c1-19-24-16-26-27(21-8-10-23(34)11-9-21)18-40-29(26)20(2)30(24)41-31(37)25(19)17-28(36)35-14-12-33(13-15-35,32(38)39)22-6-4-3-5-7-22/h3-11,16,18H,12-15,17H2,1-2H3,(H,38,39)
• InChIKey: HBJADXGYQNMXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164260829
• PubChem CID: 1771368

理论计算性质

• Acid pKa: 3.8988638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8616476
• LogD (pH = 7.4): 2.2542622
• Log P: 5.468442
• 摩尔折射率: 150.2825 cm^3
• 极化性: 59.59149 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds