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

• ChemBase编号: 331457
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C21H30N4O/c1-4-17-6-7-20-18(15-17)19(14-16(2)23-20)21(26)22-8-5-9-25-12-10-24(3)11-13-25/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,22,26)
• InChIKey: GSVLPXDGJCBGPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6514538
• LogD (pH = 7.4): 1.1081268
• Log P: 2.220301
• 摩尔折射率: 107.1227 cm^3
• 极化性: 42.241123 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6