6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 526568
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H26N4O2/c1-14-4-5-17-15(12-14)16(13-18(24)21-17)19(25)20-6-3-7-23-10-8-22(2)9-11-23/h4-5,12-13H,3,6-11H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: HIWDIALYIJRIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.625899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9471235
• LogD (pH = 7.4): -0.19792688
• Log P: 0.94410825
• 摩尔折射率: 101.9731 cm^3
• 极化性: 38.01439 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.06
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5