4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one dihydrochloride

• ChemBase编号: 207182
• 分子式: C20H21Cl3N2O4
• 平均质量: 459.75074
• 单一同位素质量: 458.0566902
• SMILES: c12c(c(cc(=O)o2)CN2CCN(c3cc(Cl)ccc3)CC2)ccc(c1O)O.Cl.Cl
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2O)O.Cl.Cl
• InChI: InChI=1S/C20H19ClN2O4.2ClH/c21-14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-18(25)27-20-16(13)4-5-17(24)19(20)26;;/h1-5,10-11,24,26H,6-9,12H2;2*1H
• InChIKey: KBRSBXAKWKZABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one dihydrochloride
• IUPAC传统名: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7,8-dihydroxychromen-2-one dihydrochloride

登记号

• PubChem SID: 164263092
• PubChem CID: 24281310

理论计算性质

• Acid pKa: 7.985005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.680022
• LogD (pH = 7.4): 3.7087905
• Log P: 3.6740265
• 摩尔折射率: 104.6473 cm^3
• 极化性: 39.5394 Å^3
• 极化表面积: 73.24 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

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds