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

• ChemBase编号: 200853
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(c(=O)c(c(o1)C)c1ccccc1)ccc(c2CN1CCCCC1)O
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C22H23NO3/c1-15-20(16-8-4-2-5-9-16)21(25)17-10-11-19(24)18(22(17)26-15)14-23-12-6-3-7-13-23/h2,4-5,8-11,24H,3,6-7,12-14H2,1H3
• InChIKey: CNZJZAABODREQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256763
• PubChem CID: 5361809

理论计算性质

• Acid pKa: 5.305162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5050032
• LogD (pH = 7.4): 2.6569257
• Log P: 2.6855476
• 摩尔折射率: 104.2249 cm^3
• 极化性: 39.562084 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