1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 223481
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(c(c(C(=O)Cc2ccc(cc2)OC)ccc1O)O)CN1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)c1ccc(c(c1O)CN1CCCCC1)O
• InChI: InChI=1S/C21H25NO4/c1-26-16-7-5-15(6-8-16)13-20(24)17-9-10-19(23)18(21(17)25)14-22-11-3-2-4-12-22/h5-10,23,25H,2-4,11-14H2,1H3
• InChIKey: QOQDOTMDICSQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-(4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164279391
• PubChem CID: 30858757

理论计算性质

• Acid pKa: 6.7073984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.572411
• LogD (pH = 7.4): 2.6773455
• Log P: 2.704339
• 摩尔折射率: 102.2924 cm^3
• 极化性: 39.22396 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 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