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

• ChemBase编号: 692882
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12C(C(=O)NCCCN3CCN(CC3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O3/c1-22-8-10-23(11-9-22)7-3-6-20-19(25)16-13-18(24)21-17-5-4-14(26-2)12-15(16)17/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: XIOJGNMRXXRIOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9549859
• LogD (pH = 7.4): -1.2032039
• Log P: -0.075850606
• 摩尔折射率: 102.5425 cm^3
• 极化性: 38.948246 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.6
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6