6-hydroxy-7-phenyl-4-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 203964
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C21H21NO3/c23-19-12-18-16(14-22-9-5-2-6-10-22)11-21(24)25-20(18)13-17(19)15-7-3-1-4-8-15/h1,3-4,7-8,11-13,23H,2,5-6,9-10,14H2
• InChIKey: UBFUFMRKRXNGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7-phenyl-4-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-7-phenyl-4-(piperidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164259874
• PubChem CID: 1767368

理论计算性质

• Acid pKa: 9.102563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3764539
• LogD (pH = 7.4): 3.1089258
• Log P: 3.4334993
• 摩尔折射率: 98.5912 cm^3
• 极化性: 39.127003 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