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

• ChemBase编号: 509076
• 分子式: C20H21FN4
• 平均质量: 336.4059432
• 单一同位素质量: 336.17502491
• SMILES: N1(c2c(cncc2)C)CCN(Cc2nc3c(cc(cc3)F)cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H21FN4/c1-15-13-22-7-6-20(15)25-10-8-24(9-11-25)14-18-4-2-16-12-17(21)3-5-19(16)23-18/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: FOCYNOMDLDYTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 6-fluoro-2-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}quinoline
• 别名: 6-fluoro-2-{[4-(3-methylpyridin-4-yl)piperazin-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): 1.2040528
• LogD (pH = 7.4): 2.3418956
• Log P: 3.3304598
• 摩尔折射率: 97.6491 cm^3
• 极化性: 38.200634 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: 2.72
• LOG S: -2.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3