6-ethyl-N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 684856
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCC(CN1CCNCC1)O
• InChI: InChI=1S/C20H28N4O2/c1-3-15-4-5-19-17(11-15)18(10-14(2)23-19)20(26)22-12-16(25)13-24-8-6-21-7-9-24/h4-5,10-11,16,21,25H,3,6-9,12-13H2,1-2H3,(H,22,26)
• InChIKey: XCEUWLVJDHROMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[2-hydroxy-3-(1-piperazinyl)propyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0163012
• LogD (pH = 7.4): -0.68484366
• Log P: 1.1469582
• 摩尔折射率: 102.9251 cm^3
• 极化性: 40.989723 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.54
• LOG S: -3.97
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6