4-({1-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)butanoic acid

• ChemBase编号: 215412
• 分子式: C30H34N2O8
• 平均质量: 550.59956
• 单一同位素质量: 550.23151606
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N1CCC(C(=O)NCCCC(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)NCCCC(=O)O)c1ccccc1
• InChI: InChI=1S/C30H34N2O8/c1-19-21-16-24(38-2)25(39-3)18-23(21)40-28(36)22(19)17-26(33)32-14-11-30(12-15-32,20-8-5-4-6-9-20)29(37)31-13-7-10-27(34)35/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,31,37)(H,34,35)
• InChIKey: RHYDBWMLBZKJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)butanoic acid
• IUPAC传统名: 4-({1-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)butanoic acid

登记号

• PubChem SID: 164271322
• PubChem CID: 16406007

理论计算性质

• Acid pKa: 4.4349732
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0116094
• LogD (pH = 7.4): -0.74978197
• Log P: 2.1110182
• 摩尔折射率: 146.2319 cm^3
• 极化性: 56.526855 Å^3
• 极化表面积: 131.47 Å^2
• 可自由旋转的化学键: 10
• 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