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

• ChemBase编号: 194411
• 分子式: C19H26ClN3O5
• 平均质量: 411.87984
• 单一同位素质量: 411.15609863
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN1CCCCC1.Cl
• Canonical SMILES: COc1cc2c(O)c(C(=O)NCCN3CCCCC3)c(=O)[nH]c2cc1OC.Cl
• InChI: InChI=1S/C19H25N3O5.ClH/c1-26-14-10-12-13(11-15(14)27-2)21-19(25)16(17(12)23)18(24)20-6-9-22-7-4-3-5-8-22;/h10-11H,3-9H2,1-2H3,(H,20,24)(H2,21,23,25);1H
• InChIKey: JBXCQXNIVLANEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250321
• PubChem CID: 54736687

理论计算性质

• Acid pKa: 6.2823896
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1762238
• LogD (pH = 7.4): -1.43968
• Log P: -1.4613624
• 摩尔折射率: 103.0522 cm^3
• 极化性: 38.58235 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6
• 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