2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 452780
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(C(=O)NCCCN3CCN(CC3)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C19H26N4O2/c1-14-13-17(24)15-5-3-6-16(18(15)21-14)19(25)20-7-4-8-23-11-9-22(2)10-12-23/h3,5-6,13H,4,7-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: BIWUHCHIDIVPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1H-quinoline-8-carboxamide
• 别名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.715912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5599276
• LogD (pH = 7.4): 0.21231967
• Log P: 1.1520429
• 摩尔折射率: 103.7475 cm^3
• 极化性: 37.80026 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: 2.82
• LOG S: -4.11
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5