6-ethyl-2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 687835
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C20H26N4O2/c1-3-15-5-6-18-16(12-15)17(11-14(2)23-18)20(26)22-7-4-9-24-10-8-21-19(25)13-24/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: LCOVSXUCIBMVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[3-(3-oxo-1-piperazinyl)propyl]-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.57
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.92

JChem

• 摩尔折射率: 101.9071 cm^3
• 极化性: 40.045162 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.0644655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27690458
• LogD (pH = 7.4): 1.0670658
• Log P: 1.0963731