3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 201196
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23NO5/c25-19-6-5-16-22(26)18(15-4-7-20-21(12-15)28-11-10-27-20)14-29-23(16)17(19)13-24-8-2-1-3-9-24/h4-7,12,14,25H,1-3,8-11,13H2
• InChIKey: FPOCOMFNUAHZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164257106
• PubChem CID: 5435019

理论计算性质

• Acid pKa: 5.313667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8095626
• LogD (pH = 7.4): 1.9707723
• Log P: 1.9958367
• 摩尔折射率: 109.3632 cm^3
• 极化性: 42.025307 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3
• 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