4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one dihydrochloride

• ChemBase编号: 206422
• 分子式: C27H28Cl2N2O4
• 平均质量: 515.42822
• 单一同位素质量: 514.14261275
• SMILES: c12c(c(cc(=O)o2)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc(c1O)O.Cl.Cl
• Canonical SMILES: O=c1cc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)c2c(o1)c(O)c(cc2)O.Cl.Cl
• InChI: InChI=1S/C27H26N2O4.2ClH/c30-23-12-11-22-21(17-24(31)33-27(22)26(23)32)18-28-13-15-29(16-14-28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-12,17,25,30,32H,13-16,18H2;2*1H
• InChIKey: YRDAEHNKWMJKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one dihydrochloride
• IUPAC传统名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-7,8-dihydroxychromen-2-one dihydrochloride

登记号

• PubChem SID: 164262332
• PubChem CID: 24281106

理论计算性质

• Acid pKa: 7.7657466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2767239
• LogD (pH = 7.4): 3.9500425
• Log P: 4.1918063
• 摩尔折射率: 128.2394 cm^3
• 极化性: 49.469437 Å^3
• 极化表面积: 73.24 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
• 分类: Derivatives & analogs of Natural Compounds