2-{4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 858623
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C20H28N4O2/c1-3-21-20(25)15-24-11-9-23(10-12-24)14-17-6-5-16-13-18(26-4-2)7-8-19(16)22-17/h5-8,13H,3-4,9-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: MBTOGGQVWOZLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(6-ethoxy-2-quinolinyl)methyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.61408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12322681
• LogD (pH = 7.4): 1.3525642
• Log P: 1.4515501
• 摩尔折射率: 102.8138 cm^3
• 极化性: 41.419586 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7