7-hydroxy-3-(2-methoxyphenyl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 201364
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C22H23NO4/c1-26-20-8-4-3-7-15(20)18-14-27-22-16(21(18)25)9-10-19(24)17(22)13-23-11-5-2-6-12-23/h3-4,7-10,14,24H,2,5-6,11-13H2,1H3
• InChIKey: BGJFCGHBDZWWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(2-methoxyphenyl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(2-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164257274
• PubChem CID: 5438997

理论计算性质

• Acid pKa: 5.3088393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1407084
• LogD (pH = 7.4): 2.3000073
• Log P: 2.3251686
• 摩尔折射率: 104.869 cm^3
• 极化性: 40.232098 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 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