5-fluoro-1-methyl-2-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 487885
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H23FN4/c1-15-4-3-7-22-20(15)25-10-8-24(9-11-25)14-18-13-16-12-17(21)5-6-19(16)23(18)2/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: LOMLJSLCDDZECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-1-methyl-2-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}indole
• 别名: 5-fluoro-1-methyl-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7201425
• LogD (pH = 7.4): 3.6418164
• Log P: 3.92823
• 摩尔折射率: 100.4242 cm^3
• 极化性: 38.553497 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.48
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3