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

• ChemBase编号: 223472
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(c(C(=O)Cc2cc(c(cc2)OC)OC)ccc1O)O)CN1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)c1ccc(c(c1O)CN1CCCCC1)O
• InChI: InChI=1S/C22H27NO5/c1-27-20-9-6-15(13-21(20)28-2)12-19(25)16-7-8-18(24)17(22(16)26)14-23-10-4-3-5-11-23/h6-9,13,24,26H,3-5,10-12,14H2,1-2H3
• InChIKey: PAYSATHYCYWPRN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279382
• PubChem CID: 30858753

理论计算性质

• Acid pKa: 6.707393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.414744
• LogD (pH = 7.4): 2.5196748
• Log P: 2.5466673
• 摩尔折射率: 108.7556 cm^3
• 极化性: 41.747036 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7
• 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