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

• ChemBase编号: 201506
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2
• InChIKey: WRKNCGBLJWHTCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257416
• PubChem CID: 5361812

理论计算性质

• Acid pKa: 5.313893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2963386
• LogD (pH = 7.4): 2.457638
• Log P: 2.482698
• 摩尔折射率: 98.4058 cm^3
• 极化性: 37.71863 Å^3
• 极化表面积: 49.77 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