4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(piperidin-1-yl)propyl]-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 194377
• 分子式: C20H28ClN3O5
• 平均质量: 425.90642
• 单一同位素质量: 425.17174869
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCN1CCCCC1.Cl
• Canonical SMILES: COc1cc2c(O)c(C(=O)NCCCN3CCCCC3)c(=O)[nH]c2cc1OC.Cl
• InChI: InChI=1S/C20H27N3O5.ClH/c1-27-15-11-13-14(12-16(15)28-2)22-20(26)17(18(13)24)19(25)21-7-6-10-23-8-4-3-5-9-23;/h11-12H,3-10H2,1-2H3,(H,21,25)(H2,22,24,26);1H
• InChIKey: XKOWIJCMQWQRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(piperidin-1-yl)propyl]-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC传统名: 4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(piperidin-1-yl)propyl]-1H-quinoline-3-carboxamide hydrochloride

登记号

• PubChem SID: 164250287
• PubChem CID: 54683149

理论计算性质

• Acid pKa: 6.2180915
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2574325
• LogD (pH = 7.4): -1.5597
• Log P: -1.555111
• 摩尔折射率: 107.9176 cm^3
• 极化性: 40.416286 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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