7,8-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride

• ChemBase编号: 120135
• 分子式: C16H22Cl2N2O2
• 平均质量: 345.26408
• 单一同位素质量: 344.10583331
• SMILES: c12c(c(cc(=O)o1)CN1CCNCC1)ccc(c2C)C.Cl.Cl
• Canonical SMILES: O=c1cc(CN2CCNCC2)c2c(o1)c(C)c(cc2)C.Cl.Cl
• InChI: InChI=1S/C16H20N2O2.2ClH/c1-11-3-4-14-13(10-18-7-5-17-6-8-18)9-15(19)20-16(14)12(11)2;;/h3-4,9,17H,5-8,10H2,1-2H3;2*1H
• InChIKey: XNHUDMBBGMYLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride
• IUPAC传统名: 7,8-dimethyl-4-(piperazin-1-ylmethyl)chromen-2-one dihydrochloride
• 别名: 7,8-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride

登记号

• PubChem SID: 162214488
• PubChem CID: 52997034

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1251639
• LogD (pH = 7.4): 0.1911378
• Log P: 2.0016441
• 摩尔折射率: 80.1699 cm^3
• 极化性: 30.759693 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 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