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

• ChemBase编号: 817362
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-21-10-12-23(13-11-21)9-5-8-20-19(25)16-14-22(2)17-7-4-3-6-15(17)18(16)24/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,25)
• InChIKey: IULUXUCKUQNAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0046508
• LogD (pH = 7.4): -0.2326466
• Log P: 0.7155627
• 摩尔折射率: 100.9813 cm^3
• 极化性: 38.016426 Å^3
• 极化表面积: 55.89 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: 1
• Log P: -0.23
• LOG S: -2.81
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 5