6-({1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid

• ChemBase编号: 215307
• 分子式: C32H38N2O8
• 平均质量: 578.65272
• 单一同位素质量: 578.26281619
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1CCC(C(=O)NCCCCCC(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)NCCCCCC(=O)O)c1ccccc1
• InChI: InChI=1S/C32H38N2O8/c1-21-23-13-14-25(40-2)29(41-3)28(23)42-30(38)24(21)20-26(35)34-18-15-32(16-19-34,22-10-6-4-7-11-22)31(39)33-17-9-5-8-12-27(36)37/h4,6-7,10-11,13-14H,5,8-9,12,15-20H2,1-3H3,(H,33,39)(H,36,37)
• InChIKey: PNQJXHVESABNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid
• IUPAC传统名: 6-({1-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid

登记号

• PubChem SID: 164271217
• PubChem CID: 16405912

理论计算性质

• Acid pKa: 4.1794167
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6619661
• LogD (pH = 7.4): -0.04720331
• Log P: 3.0001554
• 摩尔折射率: 155.4339 cm^3
• 极化性: 60.19846 Å^3
• 极化表面积: 131.47 Å^2
• 可自由旋转的化学键: 12
• 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