7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 196400
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12c(c(c(c(c2)CN2CC(CCC2)C)O)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(CN1CCCC(C1)C)c(c2C)O
• InChI: InChI=1S/C24H27NO4/c1-15-5-4-10-25(13-15)14-18-11-21-20(17-6-8-19(28-3)9-7-17)12-22(26)29-24(21)16(2)23(18)27/h6-9,11-12,15,27H,4-5,10,13-14H2,1-3H3
• InChIKey: CVHTWKYCYKUURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-[(3-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164252310
• PubChem CID: 5739938

理论计算性质

• LogD (pH = 5.5): 1.6350214
• LogD (pH = 7.4): 2.9113262
• Log P: 3.0099244
• 摩尔折射率: 123.7429 cm^3
• 极化性: 43.8537 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
• Acid pKa: 6.998254
• 质子受体: 4
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds