N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 832690
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c1-24-10-12-25(13-11-24)21(8-4-5-9-21)15-22-20(27)17-14-19(26)23-18-7-3-2-6-16(17)18/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: CROISEFZFGFJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2148805
• LogD (pH = 7.4): 0.5396567
• Log P: 1.6491977
• 摩尔折射率: 108.3693 cm^3
• 极化性: 41.046787 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4