2-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline

• ChemBase编号: 586054
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2nc3c(OC)cccc3cc2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-26-18-4-2-3-15-5-7-17(23-20(15)18)14-24-9-11-25(12-10-24)19-8-6-16(21)13-22-19/h2-8,13H,9-12,14H2,1H3
• InChIKey: YZTYLPWKJJMHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline
• IUPAC传统名: 2-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7235706
• LogD (pH = 7.4): 3.6695914
• Log P: 3.7151675
• 摩尔折射率: 103.973 cm^3
• 极化性: 41.17434 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.35
• LOG S: -3.98
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3