7-hydroxy-3-(2-methoxyphenyl)-8-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-4H-chromen-4-one dihydrochloride

• ChemBase编号: 221848
• 分子式: C27H28Cl2N2O4
• 平均质量: 515.42822
• 单一同位素质量: 514.14261275
• SMILES: c1(c(=O)c2c(c(CN3[C@H](c4cnccc4)CCCC3)c(cc2)O)oc1)c1c(OC)cccc1.Cl.Cl
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1CCCC[C@H]1c1cccnc1)O.Cl.Cl
• InChI: InChI=1S/C27H26N2O4.2ClH/c1-32-25-10-3-2-8-19(25)22-17-33-27-20(26(22)31)11-12-24(30)21(27)16-29-14-5-4-9-23(29)18-7-6-13-28-15-18;;/h2-3,6-8,10-13,15,17,23,30H,4-5,9,14,16H2,1H3;2*1H/t23-;;/m0../s1
• InChIKey: WGLDEPSYZQWNIM-IFUPQEAVSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(2-methoxyphenyl)-8-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-4H-chromen-4-one dihydrochloride
• IUPAC传统名: 7-hydroxy-3-(2-methoxyphenyl)-8-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}chromen-4-one dihydrochloride

登记号

• PubChem SID: 164277758
• PubChem CID: 52994271

理论计算性质

• Acid pKa: 5.308192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.750383
• LogD (pH = 7.4): 2.8314145
• Log P: 2.8990793
• 摩尔折射率: 126.9949 cm^3
• 极化性: 48.926296 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds