6-fluoro-2-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoline

• ChemBase编号: 748658
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: N1(c2c(cncc2)C)CCN(Cc2nc3c(cc(cc3)F)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H23FN4/c1-16-14-23-8-7-21(16)26-10-2-9-25(11-12-26)15-19-5-3-17-13-18(22)4-6-20(17)24-19/h3-8,13-14H,2,9-12,15H2,1H3
• InChIKey: AHDTXQTWTCDXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoline
• IUPAC传统名: 6-fluoro-2-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoline
• 别名: 6-fluoro-2-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25490868
• LogD (pH = 7.4): 2.0105765
• Log P: 3.3904195
• 摩尔折射率: 102.5145 cm^3
• 极化性: 40.04544 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3