6-ethyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]quinoline-4-carboxamide

• ChemBase编号: 750119
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C22H32N4O/c1-5-18-6-7-21-19(15-18)20(14-16(2)24-21)22(27)23-9-8-17(3)26-12-10-25(4)11-13-26/h6-7,14-15,17H,5,8-13H2,1-4H3,(H,23,27)
• InChIKey: ZAASTMRZZFDFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[3-(4-methyl-1-piperazinyl)butyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32424158
• LogD (pH = 7.4): 1.4131886
• Log P: 2.6368759
• 摩尔折射率: 111.5415 cm^3
• 极化性: 44.08716 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6